Entering Link 1 = C:\G09W\l1.exe PID= 960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_chair_optRCE.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- chair optimization RCE ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.23833 1.13962 0.72675 H -1.09184 0.81362 1.28805 H -0.40521 1.46906 -0.28172 C 1.03538 1.1372 1.27959 H 1.14208 0.79654 2.29419 H 3.14261 1.52466 1.08133 H 2.13461 1.89532 -0.40573 C -0.59393 3.30513 0.57142 H -1.55357 3.34976 0.0991 H -0.55165 2.89498 1.56694 C 0.55683 3.73171 -0.07449 H 0.45495 4.1253 -1.07026 H 2.68632 4.03988 -0.0618 H 1.99137 3.30913 1.47047 C 1.82553 3.71277 0.47547 C 2.18036 1.54567 0.60868 The following ModRedundant input section has been read: B 1 8 2.2000 F B 15 16 2.2000 F Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,8) 2.2 Frozen ! ! R5 R(1,10) 1.9711 estimate D2E/DX2 ! ! R6 R(3,8) 2.0334 estimate D2E/DX2 ! ! R7 R(3,11) 2.4674 estimate D2E/DX2 ! ! R8 R(4,5) 1.0756 estimate D2E/DX2 ! ! R9 R(4,10) 2.3856 estimate D2E/DX2 ! ! R10 R(4,14) 2.3807 estimate D2E/DX2 ! ! R11 R(4,16) 1.3885 estimate D2E/DX2 ! ! R12 R(6,16) 1.0723 estimate D2E/DX2 ! ! R13 R(7,11) 2.4437 estimate D2E/DX2 ! ! R14 R(7,15) 2.0433 estimate D2E/DX2 ! ! R15 R(7,16) 1.074 estimate D2E/DX2 ! ! R16 R(8,9) 1.0705 estimate D2E/DX2 ! ! R17 R(8,10) 1.0775 estimate D2E/DX2 ! ! R18 R(8,11) 1.3869 estimate D2E/DX2 ! ! R19 R(11,12) 1.0756 estimate D2E/DX2 ! ! R20 R(11,15) 1.3829 estimate D2E/DX2 ! ! R21 R(13,15) 1.0661 estimate D2E/DX2 ! ! R22 R(14,15) 1.0865 estimate D2E/DX2 ! ! R23 R(14,16) 1.9719 estimate D2E/DX2 ! ! R24 R(15,16) 2.2 Frozen ! ! A1 A(2,1,3) 117.4589 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4134 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1276 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8486 estimate D2E/DX2 ! ! A5 A(1,4,16) 124.3006 estimate D2E/DX2 ! ! A6 A(5,4,16) 117.8507 estimate D2E/DX2 ! ! A7 A(9,8,10) 117.3014 estimate D2E/DX2 ! ! A8 A(9,8,11) 121.7027 estimate D2E/DX2 ! ! A9 A(10,8,11) 120.9844 estimate D2E/DX2 ! ! A10 A(8,11,12) 117.7188 estimate D2E/DX2 ! ! A11 A(8,11,15) 124.876 estimate D2E/DX2 ! ! A12 A(12,11,15) 117.3934 estimate D2E/DX2 ! ! A13 A(11,15,13) 122.419 estimate D2E/DX2 ! ! A14 A(11,15,14) 120.6189 estimate D2E/DX2 ! ! A15 A(13,15,14) 116.8887 estimate D2E/DX2 ! ! A16 A(4,16,6) 121.4158 estimate D2E/DX2 ! ! A17 A(4,16,7) 121.1344 estimate D2E/DX2 ! ! A18 A(6,16,7) 117.4498 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,16) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,16) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,16,6) 179.9906 estimate D2E/DX2 ! ! D6 D(1,4,16,7) -0.0078 estimate D2E/DX2 ! ! D7 D(5,4,16,6) -0.0093 estimate D2E/DX2 ! ! D8 D(5,4,16,7) 179.9922 estimate D2E/DX2 ! ! D9 D(9,8,11,12) 0.7956 estimate D2E/DX2 ! ! D10 D(9,8,11,15) 179.5082 estimate D2E/DX2 ! ! D11 D(10,8,11,12) 179.5295 estimate D2E/DX2 ! ! D12 D(10,8,11,15) -1.758 estimate D2E/DX2 ! ! D13 D(8,11,15,13) 179.2379 estimate D2E/DX2 ! ! D14 D(8,11,15,14) 2.4514 estimate D2E/DX2 ! ! D15 D(12,11,15,13) -2.0457 estimate D2E/DX2 ! ! D16 D(12,11,15,14) -178.8322 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238332 1.139619 0.726752 2 1 0 -1.091840 0.813623 1.288050 3 1 0 -0.405213 1.469061 -0.281724 4 6 0 1.035381 1.137199 1.279593 5 1 0 1.142083 0.796535 2.294190 6 1 0 3.142608 1.524657 1.081334 7 1 0 2.134607 1.895315 -0.405732 8 6 0 -0.593926 3.305127 0.571418 9 1 0 -1.553573 3.349757 0.099098 10 1 0 -0.551648 2.894980 1.566944 11 6 0 0.556834 3.731711 -0.074489 12 1 0 0.454951 4.125299 -1.070256 13 1 0 2.686320 4.039879 -0.061804 14 1 0 1.991369 3.309126 1.470468 15 6 0 1.825526 3.712772 0.475472 16 6 0 2.180362 1.545666 0.608676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.073967 1.834461 0.000000 4 C 1.388519 2.151706 2.150152 0.000000 5 H 2.116628 2.450106 3.079245 1.075567 0.000000 6 H 3.421219 4.298703 3.801059 2.151706 2.450159 7 H 2.735770 3.801173 2.578325 2.150200 3.079285 8 C 2.200000 2.639899 2.033372 2.802867 3.503527 9 H 2.647360 2.838799 2.236241 3.604395 4.313227 10 H 1.971137 2.168325 2.339286 2.385587 2.793042 11 C 2.827228 3.617993 2.467401 2.965474 3.816859 12 H 3.553050 4.349870 2.901252 3.845443 4.782501 13 H 4.193676 5.148332 4.026791 3.598680 4.295888 14 H 3.198663 3.970766 3.492796 2.380675 2.777213 15 C 3.308137 4.192418 3.253273 2.811497 3.504178 16 C 2.455381 3.421219 2.735668 1.388508 2.116642 6 7 8 9 10 6 H 0.000000 7 H 1.834344 0.000000 8 C 4.170345 3.222932 0.000000 9 H 5.133214 3.996615 1.070513 0.000000 10 H 3.970029 3.479475 1.077534 1.834461 0.000000 11 C 3.590715 2.443653 1.386874 2.151706 2.150152 12 H 4.314647 2.869785 2.113745 2.450106 3.079245 13 H 2.800233 2.240944 3.420650 4.298703 3.801059 14 H 2.158959 2.353616 2.737163 3.801173 2.578325 15 C 2.624808 2.043331 2.455429 3.419319 2.740629 16 C 1.072271 1.073952 3.285387 4.178119 3.194183 11 12 13 14 15 11 C 0.000000 12 H 1.075567 0.000000 13 H 2.151706 2.450159 0.000000 14 H 2.150200 3.079285 1.834344 0.000000 15 C 1.382893 2.106640 1.066129 1.086486 0.000000 16 C 2.807374 3.528507 2.631851 1.971851 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112941 1.192233 0.284640 2 1 0 1.489542 2.096761 -0.151027 3 1 0 0.454386 1.285490 1.127855 4 6 0 1.461389 -0.053667 -0.219645 5 1 0 2.124591 -0.085650 -1.065804 6 1 0 1.309022 -2.198099 -0.130023 7 1 0 0.346314 -1.290538 1.140545 8 6 0 -1.012012 1.263389 -0.280615 9 1 0 -1.332791 2.194946 0.138077 10 1 0 -0.298355 1.303584 -1.086939 11 6 0 -1.471557 0.048800 0.206223 12 1 0 -2.177565 0.069804 1.017368 13 1 0 -1.478104 -2.101273 0.122686 14 1 0 -0.385709 -1.273244 -1.096272 15 6 0 -1.109232 -1.190096 -0.290014 16 6 0 1.009915 -1.260957 0.296667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5998028 3.7172166 2.2827003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8596926972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.539610886 A.U. after 13 cycles Convg = 0.9320D-08 -V/T = 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17404 -11.17360 -11.17035 -11.16985 -11.16322 Alpha occ. eigenvalues -- -11.16238 -1.10142 -1.03792 -0.96386 -0.87551 Alpha occ. eigenvalues -- -0.78224 -0.73953 -0.66520 -0.64704 -0.61094 Alpha occ. eigenvalues -- -0.59427 -0.54746 -0.52875 -0.52247 -0.50707 Alpha occ. eigenvalues -- -0.44068 -0.32336 -0.25766 Alpha virt. eigenvalues -- 0.11940 0.16888 0.27608 0.28416 0.30508 Alpha virt. eigenvalues -- 0.30591 0.31937 0.36086 0.36665 0.37665 Alpha virt. eigenvalues -- 0.38587 0.38802 0.40641 0.53575 0.54227 Alpha virt. eigenvalues -- 0.57313 0.59771 0.84208 0.91130 0.92003 Alpha virt. eigenvalues -- 0.92735 0.99457 1.01184 1.04975 1.06161 Alpha virt. eigenvalues -- 1.06707 1.06983 1.14916 1.17090 1.19955 Alpha virt. eigenvalues -- 1.20099 1.27528 1.29719 1.33446 1.33641 Alpha virt. eigenvalues -- 1.36995 1.38175 1.39133 1.41327 1.43197 Alpha virt. eigenvalues -- 1.47909 1.55233 1.67009 1.67465 1.69810 Alpha virt. eigenvalues -- 1.73343 1.86152 1.94530 2.17897 2.23505 Alpha virt. eigenvalues -- 2.34168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416297 0.392231 0.403348 0.431866 -0.038679 0.002299 2 H 0.392231 0.455136 -0.019095 -0.046744 -0.001267 -0.000041 3 H 0.403348 -0.019095 0.432457 -0.047847 0.001702 -0.000007 4 C 0.431866 -0.046744 -0.047847 5.307331 0.405502 -0.046723 5 H -0.038679 -0.001267 0.001702 0.405502 0.447902 -0.001271 6 H 0.002299 -0.000041 -0.000007 -0.046723 -0.001271 0.455290 7 H 0.001743 -0.000006 0.001229 -0.047917 0.001706 -0.019149 8 C 0.023071 -0.005011 -0.022752 -0.037719 0.000164 0.000069 9 H -0.003969 0.000016 -0.001290 0.001071 -0.000007 0.000000 10 H -0.027060 -0.001715 -0.001261 -0.015915 0.000272 -0.000004 11 C -0.032605 0.001015 -0.011884 -0.017173 -0.000068 0.001076 12 H 0.000104 -0.000006 0.000212 -0.000117 0.000001 -0.000007 13 H 0.000062 0.000000 0.000000 0.001083 -0.000007 0.000006 14 H 0.000312 -0.000003 0.000076 -0.016245 0.000299 -0.001859 15 C -0.010242 0.000056 0.000332 -0.036939 0.000157 -0.005300 16 C -0.093567 0.002288 0.001800 0.432711 -0.038721 0.392195 7 8 9 10 11 12 1 C 0.001743 0.023071 -0.003969 -0.027060 -0.032605 0.000104 2 H -0.000006 -0.005011 0.000016 -0.001715 0.001015 -0.000006 3 H 0.001229 -0.022752 -0.001290 -0.001261 -0.011884 0.000212 4 C -0.047917 -0.037719 0.001071 -0.015915 -0.017173 -0.000117 5 H 0.001706 0.000164 -0.000007 0.000272 -0.000068 0.000001 6 H -0.019149 0.000069 0.000000 -0.000004 0.001076 -0.000007 7 H 0.433327 0.000364 -0.000001 0.000078 -0.012542 0.000229 8 C 0.000364 5.409503 0.392777 0.406183 0.432283 -0.038602 9 H -0.000001 0.392777 0.456337 -0.019811 -0.046608 -0.001363 10 H 0.000078 0.406183 -0.019811 0.440214 -0.049242 0.001747 11 C -0.012542 0.432283 -0.046608 -0.049242 5.294593 0.405246 12 H 0.000229 -0.038602 -0.001363 0.001747 0.405246 0.450101 13 H -0.001193 0.002215 -0.000040 -0.000005 -0.046291 -0.001339 14 H -0.000975 0.001784 -0.000003 0.001322 -0.049992 0.001809 15 C -0.022765 -0.091284 0.002243 0.001911 0.430760 -0.039801 16 C 0.403784 -0.010868 0.000068 0.000355 -0.034525 0.000119 13 14 15 16 1 C 0.000062 0.000312 -0.010242 -0.093567 2 H 0.000000 -0.000003 0.000056 0.002288 3 H 0.000000 0.000076 0.000332 0.001800 4 C 0.001083 -0.016245 -0.036939 0.432711 5 H -0.000007 0.000299 0.000157 -0.038721 6 H 0.000006 -0.001859 -0.005300 0.392195 7 H -0.001193 -0.000975 -0.022765 0.403784 8 C 0.002215 0.001784 -0.091284 -0.010868 9 H -0.000040 -0.000003 0.002243 0.000068 10 H -0.000005 0.001322 0.001911 0.000355 11 C -0.046291 -0.049992 0.430760 -0.034525 12 H -0.001339 0.001809 -0.039801 0.000119 13 H 0.455032 -0.020275 0.392834 -0.003817 14 H -0.020275 0.444379 0.405763 -0.026834 15 C 0.392834 0.405763 5.409506 0.021698 16 C -0.003817 -0.026834 0.021698 5.418045 Mulliken atomic charges: 1 1 C -0.465211 2 H 0.223147 3 H 0.262981 4 C -0.266223 5 H 0.222315 6 H 0.223428 7 H 0.262088 8 C -0.462176 9 H 0.220580 10 H 0.262929 11 C -0.264042 12 H 0.221668 13 H 0.221735 14 H 0.260444 15 C -0.458930 16 C -0.464731 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020917 4 C -0.043909 8 C 0.021332 11 C -0.042374 15 C 0.023248 16 C 0.020785 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0813 Y= -0.0095 Z= 0.0853 Tot= 0.1182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7089 YY= -34.9464 ZZ= -40.0563 XY= 0.3409 XZ= -5.7482 YZ= 0.1938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1384 YY= 4.6242 ZZ= -0.4858 XY= 0.3409 XZ= -5.7482 YZ= 0.1938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8002 YYY= -0.1038 ZZZ= 0.4410 XYY= 0.2661 XXY= 0.0895 XXZ= 0.1201 XZZ= 0.5108 YZZ= 0.0245 YYZ= 0.1636 XYZ= 0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.6199 YYYY= -309.9441 ZZZZ= -84.2856 XXXY= 1.7131 XXXZ= -28.0722 YYYX= 1.0096 YYYZ= 1.0603 ZZZX= -10.9986 ZZZY= 0.3247 XXYY= -119.1576 XXZZ= -84.1445 YYZZ= -72.5085 XXYZ= 0.1807 YYXZ= -10.3876 ZZXY= 0.1014 N-N= 2.288596926972D+02 E-N=-9.957043620687D+02 KE= 2.312233932767D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014498574 0.012022516 -0.011619868 2 1 0.000631859 -0.001925589 -0.000607576 3 1 0.003253355 -0.034240015 -0.003648799 4 6 0.004427453 -0.030754501 -0.017877763 5 1 -0.000254464 0.001893064 0.001198385 6 1 0.000088400 -0.002882047 -0.000826897 7 1 0.007702423 -0.033369696 -0.003523252 8 6 0.016927998 -0.009863887 0.013412061 9 1 -0.000855524 0.001889678 -0.000549316 10 1 -0.009013456 0.038886719 0.003420277 11 6 -0.006746697 0.029203210 0.012828157 12 1 -0.000311956 -0.002332758 -0.001879445 13 1 0.002172142 0.004202475 -0.002747229 14 1 -0.004326732 0.042152460 -0.001920705 15 6 -0.010426766 -0.021405051 0.023916036 16 6 -0.017766609 0.006523422 -0.009574066 ------------------------------------------------------------------- Cartesian Forces: Max 0.042152460 RMS 0.015026562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027118926 RMS 0.009343014 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02199 0.02241 0.02241 0.02241 0.02263 Eigenvalues --- 0.02267 0.02290 0.02303 0.02320 0.02401 Eigenvalues --- 0.03165 0.03391 0.04162 0.04186 0.10523 Eigenvalues --- 0.12621 0.13416 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18927 Eigenvalues --- 0.20006 0.34955 0.36043 0.36384 0.36535 Eigenvalues --- 0.36535 0.36601 0.36942 0.36945 0.37165 Eigenvalues --- 0.37724 0.42796 0.44649 0.47255 0.47971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.12582058D-02 EMin= 2.19947706D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.03785572 RMS(Int)= 0.00076215 Iteration 2 RMS(Cart)= 0.00083745 RMS(Int)= 0.00023713 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00023713 Iteration 1 RMS(Cart)= 0.00014483 RMS(Int)= 0.00002988 Iteration 2 RMS(Cart)= 0.00002263 RMS(Int)= 0.00003180 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00003244 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00003255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02633 -0.00024 0.00000 -0.00025 -0.00025 2.02608 R2 2.02950 -0.00992 0.00000 -0.00955 -0.00951 2.02000 R3 2.62392 -0.01545 0.00000 -0.01549 -0.01572 2.60820 R4 4.15740 -0.01023 0.00000 0.00000 0.00000 4.15740 R5 3.72491 0.02684 0.00000 0.12863 0.12843 3.85334 R6 3.84252 0.02446 0.00000 0.12019 0.12014 3.96266 R7 4.66271 0.00122 0.00000 0.04572 0.04611 4.70882 R8 2.03253 0.00051 0.00000 0.00054 0.00054 2.03307 R9 4.50811 0.00489 0.00000 0.06571 0.06626 4.57437 R10 4.49882 0.00472 0.00000 0.06174 0.06222 4.56105 R11 2.62390 -0.01586 0.00000 -0.01554 -0.01572 2.60818 R12 2.02630 -0.00023 0.00000 -0.00024 -0.00024 2.02606 R13 4.61783 0.00358 0.00000 0.05828 0.05860 4.67644 R14 3.86134 0.02329 0.00000 0.11352 0.11350 3.97484 R15 2.02947 -0.00994 0.00000 -0.00959 -0.00955 2.01992 R16 2.02298 0.00109 0.00000 0.00115 0.00115 2.02412 R17 2.03624 -0.01235 0.00000 -0.01218 -0.01207 2.02417 R18 2.62081 -0.01309 0.00000 -0.01348 -0.01377 2.60704 R19 2.03253 0.00092 0.00000 0.00098 0.00098 2.03351 R20 2.61329 -0.01039 0.00000 -0.01070 -0.01093 2.60236 R21 2.01469 0.00443 0.00000 0.00461 0.00461 2.01930 R22 2.05316 -0.01856 0.00000 -0.01942 -0.01931 2.03385 R23 3.72626 0.02712 0.00000 0.12969 0.12939 3.85565 R24 4.15740 -0.01001 0.00000 0.00000 0.00000 4.15740 A1 2.05005 -0.00069 0.00000 0.00268 0.00252 2.05257 A2 2.11906 -0.00121 0.00000 0.00156 0.00140 2.12047 A3 2.11408 0.00191 0.00000 -0.00424 -0.00478 2.10929 A4 2.05685 0.00256 0.00000 0.00805 0.00806 2.06490 A5 2.16946 -0.00511 0.00000 -0.01609 -0.01648 2.15298 A6 2.05688 0.00255 0.00000 0.00803 0.00804 2.06492 A7 2.04730 0.00053 0.00000 0.00532 0.00533 2.05262 A8 2.12411 -0.00113 0.00000 0.00172 0.00173 2.12584 A9 2.11158 0.00074 0.00000 -0.00638 -0.00695 2.10463 A10 2.05458 0.00323 0.00000 0.00860 0.00869 2.06327 A11 2.17950 -0.00761 0.00000 -0.01935 -0.01998 2.15952 A12 2.04890 0.00451 0.00000 0.01136 0.01145 2.06035 A13 2.13661 -0.00256 0.00000 -0.00138 -0.00148 2.13514 A14 2.10520 0.00185 0.00000 -0.00313 -0.00374 2.10146 A15 2.04009 0.00110 0.00000 0.00653 0.00644 2.04653 A16 2.11911 -0.00069 0.00000 0.00226 0.00205 2.12115 A17 2.11419 0.00078 0.00000 -0.00583 -0.00636 2.10783 A18 2.04989 -0.00008 0.00000 0.00358 0.00336 2.05325 D1 0.00000 -0.00508 0.00000 -0.02768 -0.02756 -0.02757 D2 3.14159 0.00147 0.00000 0.00301 0.00289 -3.13870 D3 3.14159 0.00394 0.00000 0.01814 0.01801 -3.12358 D4 0.00000 0.01050 0.00000 0.04883 0.04847 0.04847 D5 3.14143 -0.00070 0.00000 0.00225 0.00236 -3.13940 D6 -0.00014 -0.00959 0.00000 -0.04617 -0.04583 -0.04596 D7 -0.00016 0.00585 0.00000 0.03294 0.03282 0.03265 D8 3.14146 -0.00304 0.00000 -0.01548 -0.01537 3.12609 D9 0.01389 -0.00496 0.00000 -0.02615 -0.02606 -0.01217 D10 3.13301 0.00212 0.00000 0.00702 0.00693 3.13994 D11 3.13338 0.00284 0.00000 0.01063 0.01050 -3.13931 D12 -0.03068 0.00992 0.00000 0.04379 0.04348 0.01280 D13 3.12829 -0.00130 0.00000 -0.00174 -0.00168 3.12662 D14 0.04279 -0.00996 0.00000 -0.04619 -0.04602 -0.00324 D15 -0.03570 0.00576 0.00000 0.03129 0.03123 -0.00448 D16 -3.12121 -0.00291 0.00000 -0.01315 -0.01312 -3.13433 Item Value Threshold Converged? Maximum Force 0.026554 0.000450 NO RMS Force 0.009280 0.000300 NO Maximum Displacement 0.107733 0.001800 NO RMS Displacement 0.038257 0.001200 NO Predicted change in Energy=-1.588778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224713 1.143563 0.707372 2 1 0 -1.085718 0.824083 1.260657 3 1 0 -0.369527 1.430425 -0.312120 4 6 0 1.036279 1.136551 1.268440 5 1 0 1.137071 0.824574 2.293122 6 1 0 3.135903 1.522824 1.057303 7 1 0 2.116924 1.846675 -0.430051 8 6 0 -0.583458 3.310974 0.590629 9 1 0 -1.547431 3.341734 0.124679 10 1 0 -0.530511 2.951990 1.598438 11 6 0 0.554977 3.731206 -0.065596 12 1 0 0.457565 4.086620 -1.076611 13 1 0 2.681638 4.029471 -0.038461 14 1 0 1.954411 3.356490 1.501625 15 6 0 1.812502 3.710880 0.495333 16 6 0 2.169597 1.542263 0.593229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072157 0.000000 3 H 1.068936 1.831449 0.000000 4 C 1.380198 2.144893 2.135608 0.000000 5 H 2.114430 2.450873 3.069882 1.075853 0.000000 6 H 3.400004 4.283886 3.764558 2.145276 2.451556 7 H 2.696546 3.763124 2.523809 2.134699 3.069278 8 C 2.200000 2.624086 2.096947 2.794833 3.469998 9 H 2.630793 2.800391 2.287215 3.584212 4.271392 10 H 2.039098 2.224935 2.447714 2.420650 2.790934 11 C 2.810923 3.591961 2.491801 2.956947 3.788257 12 H 3.508516 4.299847 2.885117 3.812752 4.738963 13 H 4.163124 5.114214 4.017404 3.575497 4.253625 14 H 3.205693 3.964030 3.521376 2.413601 2.775808 15 C 3.284253 4.161609 3.257868 2.797746 3.466844 16 C 2.429961 3.399753 2.698021 1.380189 2.114432 6 7 8 9 10 6 H 0.000000 7 H 1.831780 0.000000 8 C 4.153181 3.236977 0.000000 9 H 5.109974 3.996301 1.071120 0.000000 10 H 3.972145 3.513602 1.071146 1.832482 0.000000 11 C 3.577573 2.474664 1.379586 2.146627 2.134120 12 H 4.277865 2.861619 2.113065 2.453153 3.069131 13 H 2.773145 2.288415 3.401888 4.287729 3.762752 14 H 2.226135 2.457097 2.696806 3.762857 2.519490 15 C 2.618165 2.103394 2.430973 3.400411 2.698604 16 C 1.072142 1.068898 3.272256 4.156192 3.207547 11 12 13 14 15 11 C 0.000000 12 H 1.076086 0.000000 13 H 2.147647 2.455102 0.000000 14 H 2.134247 3.069355 1.831291 0.000000 15 C 1.377107 2.109039 1.068566 1.076268 0.000000 16 C 2.798664 3.491872 2.616757 2.040321 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085665 1.199537 0.285579 2 1 0 1.427114 2.117957 -0.149665 3 1 0 0.478885 1.262892 1.163320 4 6 0 1.456033 -0.025160 -0.232003 5 1 0 2.081363 -0.041128 -1.107313 6 1 0 1.344511 -2.165085 -0.129569 7 1 0 0.426385 -1.260356 1.171941 8 6 0 -1.039416 1.232318 -0.282713 9 1 0 -1.357860 2.163452 0.140231 10 1 0 -0.382390 1.269909 -1.127850 11 6 0 -1.465507 0.021081 0.221874 12 1 0 -2.126876 0.027849 1.070700 13 1 0 -1.416559 -2.123850 0.125626 14 1 0 -0.417551 -1.249324 -1.135649 15 6 0 -1.083204 -1.198244 -0.291463 16 6 0 1.036925 -1.229917 0.295096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6478385 3.7226692 2.3116170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5499601365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.556309208 A.U. after 13 cycles Convg = 0.1323D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005811127 0.014325720 -0.009573339 2 1 0.000235866 -0.002177806 -0.001099724 3 1 0.001864354 -0.030231448 -0.005682323 4 6 0.004424657 -0.029237189 -0.011570886 5 1 -0.000244266 0.001649211 0.000823481 6 1 0.000385868 -0.002388272 -0.001176831 7 1 0.007554436 -0.029184084 -0.005874541 8 6 0.010718367 -0.014848242 0.010469375 9 1 -0.000802704 0.002147994 0.000474269 10 1 -0.008936509 0.033761877 0.006147628 11 6 -0.005871944 0.028423896 0.008043991 12 1 -0.000039512 -0.002031391 -0.001075309 13 1 0.001098107 0.003889474 -0.000909668 14 1 -0.002298158 0.036236361 0.002790807 15 6 -0.003256156 -0.021607530 0.016734179 16 6 -0.010643534 0.011271430 -0.008521108 ------------------------------------------------------------------- Cartesian Forces: Max 0.036236361 RMS 0.013136095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023583505 RMS 0.007653577 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.67D-02 DEPred=-1.59D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06164559 RMS(Int)= 0.01253506 Iteration 2 RMS(Cart)= 0.01961900 RMS(Int)= 0.00135415 Iteration 3 RMS(Cart)= 0.00022264 RMS(Int)= 0.00134415 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00134415 Iteration 1 RMS(Cart)= 0.00083198 RMS(Int)= 0.00017810 Iteration 2 RMS(Cart)= 0.00014214 RMS(Int)= 0.00019035 Iteration 3 RMS(Cart)= 0.00002455 RMS(Int)= 0.00019476 Iteration 4 RMS(Cart)= 0.00000434 RMS(Int)= 0.00019560 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00019575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02608 -0.00011 -0.00050 0.00000 -0.00050 2.02558 R2 2.02000 -0.00600 -0.01901 0.00000 -0.01891 2.00108 R3 2.60820 -0.00674 -0.03145 0.00000 -0.03263 2.57557 R4 4.15740 -0.01437 0.00000 0.00000 0.00000 4.15740 R5 3.85334 0.02358 0.25685 0.00000 0.25561 4.10894 R6 3.96266 0.02141 0.24028 0.00000 0.24006 4.20272 R7 4.70882 0.00277 0.09222 0.00000 0.09438 4.80320 R8 2.03307 0.00028 0.00108 0.00000 0.00108 2.03415 R9 4.57437 0.00528 0.13252 0.00000 0.13564 4.71001 R10 4.56105 0.00551 0.12444 0.00000 0.12718 4.68822 R11 2.60818 -0.00711 -0.03144 0.00000 -0.03230 2.57588 R12 2.02606 -0.00012 -0.00048 0.00000 -0.00048 2.02557 R13 4.67644 0.00401 0.11721 0.00000 0.11899 4.79542 R14 3.97484 0.02079 0.22701 0.00000 0.22694 4.20178 R15 2.01992 -0.00599 -0.01910 0.00000 -0.01903 2.00089 R16 2.02412 0.00058 0.00229 0.00000 0.00229 2.02642 R17 2.02417 -0.00767 -0.02414 0.00000 -0.02365 2.00052 R18 2.60704 -0.00558 -0.02755 0.00000 -0.02906 2.57798 R19 2.03351 0.00034 0.00196 0.00000 0.00196 2.03547 R20 2.60236 -0.00379 -0.02187 0.00000 -0.02309 2.57927 R21 2.01930 0.00251 0.00921 0.00000 0.00921 2.02851 R22 2.03385 -0.01131 -0.03862 0.00000 -0.03803 1.99583 R23 3.85565 0.02358 0.25878 0.00000 0.25700 4.11265 R24 4.15740 -0.01421 0.00000 0.00000 0.00000 4.15740 A1 2.05257 -0.00098 0.00504 0.00000 0.00397 2.05653 A2 2.12047 -0.00032 0.00280 0.00000 0.00173 2.12220 A3 2.10929 0.00100 -0.00956 0.00000 -0.01244 2.09685 A4 2.06490 0.00134 0.01611 0.00000 0.01606 2.08096 A5 2.15298 -0.00281 -0.03296 0.00000 -0.03515 2.11783 A6 2.06492 0.00134 0.01607 0.00000 0.01602 2.08094 A7 2.05262 -0.00037 0.01066 0.00000 0.01053 2.06315 A8 2.12584 -0.00054 0.00346 0.00000 0.00334 2.12918 A9 2.10463 0.00082 -0.01389 0.00000 -0.01689 2.08775 A10 2.06327 0.00192 0.01739 0.00000 0.01779 2.08106 A11 2.15952 -0.00457 -0.03996 0.00000 -0.04349 2.11603 A12 2.06035 0.00259 0.02290 0.00000 0.02332 2.08367 A13 2.13514 -0.00157 -0.00295 0.00000 -0.00370 2.13144 A14 2.10146 0.00139 -0.00748 0.00000 -0.01079 2.09067 A15 2.04653 0.00026 0.01288 0.00000 0.01212 2.05865 A16 2.12115 -0.00015 0.00409 0.00000 0.00270 2.12385 A17 2.10783 0.00058 -0.01273 0.00000 -0.01561 2.09222 A18 2.05325 -0.00075 0.00672 0.00000 0.00532 2.05857 D1 -0.02757 -0.00475 -0.05513 0.00000 -0.05435 -0.08192 D2 -3.13870 0.00059 0.00579 0.00000 0.00513 -3.13357 D3 -3.12358 0.00344 0.03602 0.00000 0.03516 -3.08843 D4 0.04847 0.00877 0.09694 0.00000 0.09464 0.14310 D5 -3.13940 -0.00038 0.00472 0.00000 0.00535 -3.13405 D6 -0.04596 -0.00828 -0.09166 0.00000 -0.08950 -0.13547 D7 0.03265 0.00496 0.06563 0.00000 0.06483 0.09749 D8 3.12609 -0.00295 -0.03074 0.00000 -0.03003 3.09606 D9 -0.01217 -0.00481 -0.05211 0.00000 -0.05154 -0.06371 D10 3.13994 0.00091 0.01385 0.00000 0.01329 -3.12996 D11 -3.13931 0.00315 0.02099 0.00000 0.02018 -3.11913 D12 0.01280 0.00887 0.08696 0.00000 0.08502 0.09781 D13 3.12662 -0.00016 -0.00335 0.00000 -0.00296 3.12366 D14 -0.00324 -0.00889 -0.09205 0.00000 -0.09098 -0.09422 D15 -0.00448 0.00556 0.06245 0.00000 0.06201 0.05753 D16 -3.13433 -0.00317 -0.02624 0.00000 -0.02602 3.12283 Item Value Threshold Converged? Maximum Force 0.022802 0.000450 NO RMS Force 0.007214 0.000300 NO Maximum Displacement 0.218934 0.001800 NO RMS Displacement 0.077789 0.001200 NO Predicted change in Energy=-2.559623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196079 1.152901 0.666561 2 1 0 -1.072023 0.847318 1.203492 3 1 0 -0.295402 1.352958 -0.368544 4 6 0 1.037773 1.137577 1.245320 5 1 0 1.126300 0.884086 2.287721 6 1 0 3.120942 1.519822 1.008146 7 1 0 2.080079 1.748002 -0.474551 8 6 0 -0.560699 3.322173 0.630409 9 1 0 -1.533594 3.324614 0.179443 10 1 0 -0.484807 3.067845 1.655227 11 6 0 0.551306 3.727959 -0.047714 12 1 0 0.463081 4.005245 -1.084789 13 1 0 2.670784 4.006520 0.011561 14 1 0 1.876412 3.451408 1.557962 15 6 0 1.784379 3.705834 0.537060 16 6 0 2.147056 1.536062 0.560683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071893 0.000000 3 H 1.058928 1.824859 0.000000 4 C 1.362934 2.130080 2.104353 0.000000 5 H 2.109291 2.451434 3.049069 1.076426 0.000000 6 H 3.354689 4.251044 3.687075 2.131186 2.453582 7 H 2.614800 3.682772 2.410437 2.101661 3.047325 8 C 2.200000 2.591290 2.223983 2.775912 3.396604 9 H 2.596646 2.720058 2.391827 3.539937 4.180436 10 H 2.174359 2.340860 2.659391 2.492430 2.786488 11 C 2.774833 3.535365 2.541746 2.935756 3.724579 12 H 3.411391 4.191095 2.850076 3.739412 4.642770 13 H 4.097691 5.040820 3.998016 3.524162 4.161241 14 H 3.220707 3.949709 3.582136 2.480902 2.772428 15 C 3.233644 4.095641 3.268277 2.766766 3.385283 16 C 2.376616 3.354109 2.619655 1.363095 2.109425 6 7 8 9 10 6 H 0.000000 7 H 1.825884 0.000000 8 C 4.116507 3.266903 0.000000 9 H 5.060506 3.996504 1.072334 0.000000 10 H 3.976998 3.585607 1.058629 1.828612 0.000000 11 C 3.548766 2.537630 1.364209 2.135672 2.099831 12 H 4.197848 2.842924 2.111070 2.459319 3.047113 13 H 2.716522 2.384563 3.360623 4.262626 3.679742 14 H 2.362664 2.659733 2.610855 3.680289 2.394146 15 C 2.605181 2.223488 2.378088 3.358893 2.608933 16 C 1.071886 1.058827 3.244533 4.109921 3.235906 11 12 13 14 15 11 C 0.000000 12 H 1.077124 0.000000 13 H 2.138527 2.464943 0.000000 14 H 2.100139 3.047684 1.824975 0.000000 15 C 1.364889 2.113261 1.073441 1.056146 0.000000 16 C 2.778665 3.411776 2.584374 2.176319 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035899 1.207289 0.285309 2 1 0 1.306776 2.149106 -0.148927 3 1 0 0.545136 1.218391 1.223583 4 6 0 1.440374 0.026203 -0.261523 5 1 0 1.981513 0.035749 -1.191991 6 1 0 1.405814 -2.100750 -0.131798 7 1 0 0.589273 -1.191642 1.224902 8 6 0 -1.088702 1.170289 -0.284515 9 1 0 -1.397062 2.103587 0.144169 10 1 0 -0.553959 1.191544 -1.197911 11 6 0 -1.448458 -0.028407 0.258413 12 1 0 -2.010528 -0.042307 1.177151 13 1 0 -1.297232 -2.157853 0.132347 14 1 0 -0.499274 -1.201973 -1.201853 15 6 0 -1.036066 -1.207204 -0.292309 16 6 0 1.085211 -1.168812 0.289680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7563383 3.7369857 2.3751907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1627191828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.581169408 A.U. after 14 cycles Convg = 0.1627D-08 -V/T = 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013703760 0.016751884 -0.003389739 2 1 -0.000652136 -0.002867574 -0.001968690 3 1 -0.001110679 -0.021738651 -0.011115044 4 6 0.004346332 -0.027145695 0.003567677 5 1 -0.000204883 0.001107355 -0.000031468 6 1 0.001168523 -0.001641856 -0.001856174 7 1 0.007287003 -0.020445347 -0.011814185 8 6 -0.004708552 -0.023639282 0.002550150 9 1 -0.000792909 0.002839520 0.002337353 10 1 -0.008770214 0.023404225 0.013092936 11 6 -0.004109968 0.027176617 -0.003429041 12 1 0.000468623 -0.001310446 0.000601956 13 1 -0.000982595 0.003572062 0.002517313 14 1 0.001640350 0.024719239 0.014757661 15 6 0.013785702 -0.020773384 -0.001144166 16 6 0.006339162 0.019991332 -0.004676538 ------------------------------------------------------------------- Cartesian Forces: Max 0.027176617 RMS 0.011709319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020112328 RMS 0.007000466 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 0.699 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.18681. Iteration 1 RMS(Cart)= 0.06460130 RMS(Int)= 0.02395123 Iteration 2 RMS(Cart)= 0.03794781 RMS(Int)= 0.00212284 Iteration 3 RMS(Cart)= 0.00084340 RMS(Int)= 0.00205138 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00205138 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00205138 Iteration 1 RMS(Cart)= 0.00121188 RMS(Int)= 0.00027375 Iteration 2 RMS(Cart)= 0.00023446 RMS(Int)= 0.00029440 Iteration 3 RMS(Cart)= 0.00004560 RMS(Int)= 0.00030281 Iteration 4 RMS(Cart)= 0.00000894 RMS(Int)= 0.00030460 Iteration 5 RMS(Cart)= 0.00000178 RMS(Int)= 0.00030496 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00030503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02558 0.00036 -0.00059 0.00000 -0.00059 2.02499 R2 2.00108 0.00344 -0.02244 0.00000 -0.02271 1.97838 R3 2.57557 0.01324 -0.03872 0.00000 -0.04017 2.53540 R4 4.15740 -0.01989 0.00000 0.00000 0.00000 4.15740 R5 4.10894 0.01589 0.30336 0.00000 0.30137 4.41031 R6 4.20272 0.01371 0.28491 0.00000 0.28495 4.48767 R7 4.80320 0.00676 0.11201 0.00000 0.11494 4.91815 R8 2.03415 -0.00031 0.00129 0.00000 0.00129 2.03544 R9 4.71001 0.00673 0.16098 0.00000 0.16562 4.87563 R10 4.68822 0.00800 0.15094 0.00000 0.15488 4.84310 R11 2.57588 0.01322 -0.03834 0.00000 -0.03927 2.53661 R12 2.02557 0.00031 -0.00058 0.00000 -0.00057 2.02500 R13 4.79542 0.00564 0.14122 0.00000 0.14358 4.93900 R14 4.20178 0.01416 0.26934 0.00000 0.26958 4.47136 R15 2.00089 0.00348 -0.02259 0.00000 -0.02284 1.97805 R16 2.02642 -0.00026 0.00272 0.00000 0.00272 2.02914 R17 2.00052 0.00342 -0.02807 0.00000 -0.02756 1.97296 R18 2.57798 0.01220 -0.03449 0.00000 -0.03645 2.54153 R19 2.03547 -0.00096 0.00233 0.00000 0.00233 2.03780 R20 2.57927 0.01175 -0.02740 0.00000 -0.02898 2.55029 R21 2.02851 -0.00104 0.01093 0.00000 0.01093 2.03944 R22 1.99583 0.00568 -0.04513 0.00000 -0.04429 1.95153 R23 4.11265 0.01527 0.30501 0.00000 0.30214 4.41478 R24 4.15740 -0.02011 0.00000 0.00000 0.00000 4.15740 A1 2.05653 -0.00152 0.00471 0.00000 0.00246 2.05900 A2 2.12220 0.00136 0.00206 0.00000 -0.00012 2.12207 A3 2.09685 -0.00051 -0.01477 0.00000 -0.01874 2.07811 A4 2.08096 -0.00153 0.01906 0.00000 0.01863 2.09959 A5 2.11783 0.00276 -0.04172 0.00000 -0.04478 2.07304 A6 2.08094 -0.00141 0.01902 0.00000 0.01862 2.09957 A7 2.06315 -0.00222 0.01249 0.00000 0.01185 2.07500 A8 2.12918 0.00041 0.00396 0.00000 0.00332 2.13250 A9 2.08775 0.00125 -0.02004 0.00000 -0.02424 2.06351 A10 2.08106 -0.00131 0.02111 0.00000 0.02132 2.10238 A11 2.11603 0.00296 -0.05161 0.00000 -0.05691 2.05911 A12 2.08367 -0.00181 0.02767 0.00000 0.02795 2.11162 A13 2.13144 0.00034 -0.00439 0.00000 -0.00615 2.12529 A14 2.09067 0.00045 -0.01280 0.00000 -0.01775 2.07292 A15 2.05865 -0.00131 0.01439 0.00000 0.01260 2.07126 A16 2.12385 0.00092 0.00321 0.00000 0.00055 2.12440 A17 2.09222 0.00045 -0.01853 0.00000 -0.02271 2.06951 A18 2.05857 -0.00205 0.00631 0.00000 0.00356 2.06213 D1 -0.08192 -0.00385 -0.06450 0.00000 -0.06313 -0.14504 D2 -3.13357 -0.00154 0.00609 0.00000 0.00516 -3.12841 D3 -3.08843 0.00220 0.04172 0.00000 0.04022 -3.04821 D4 0.14310 0.00451 0.11231 0.00000 0.10851 0.25161 D5 -3.13405 0.00070 0.00635 0.00000 0.00721 -3.12683 D6 -0.13547 -0.00517 -0.10622 0.00000 -0.10266 -0.23813 D7 0.09749 0.00302 0.07694 0.00000 0.07550 0.17298 D8 3.09606 -0.00286 -0.03563 0.00000 -0.03438 3.06169 D9 -0.06371 -0.00414 -0.06117 0.00000 -0.06023 -0.12394 D10 -3.12996 -0.00176 0.01578 0.00000 0.01493 -3.11503 D11 -3.11913 0.00365 0.02395 0.00000 0.02264 -3.09649 D12 0.09781 0.00603 0.10090 0.00000 0.09780 0.19561 D13 3.12366 0.00245 -0.00351 0.00000 -0.00303 3.12063 D14 -0.09422 -0.00571 -0.10798 0.00000 -0.10635 -0.20057 D15 0.05753 0.00482 0.07359 0.00000 0.07285 0.13038 D16 3.12283 -0.00335 -0.03088 0.00000 -0.03047 3.09237 Item Value Threshold Converged? Maximum Force 0.014619 0.000450 NO RMS Force 0.005792 0.000300 NO Maximum Displacement 0.265487 0.001800 NO RMS Displacement 0.095168 0.001200 NO Predicted change in Energy=-1.318706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160124 1.166758 0.613379 2 1 0 -1.053420 0.879534 1.130881 3 1 0 -0.204621 1.260089 -0.428415 4 6 0 1.038805 1.144005 1.215163 5 1 0 1.111790 0.962738 2.274397 6 1 0 3.100679 1.517921 0.947859 7 1 0 2.035833 1.628511 -0.520554 8 6 0 -0.530958 3.334221 0.681105 9 1 0 -1.514423 3.302236 0.251260 10 1 0 -0.426863 3.208335 1.712293 11 6 0 0.547230 3.718800 -0.024885 12 1 0 0.470266 3.899782 -1.085156 13 1 0 2.655250 3.974985 0.076816 14 1 0 1.779110 3.564873 1.614657 15 6 0 1.747881 3.697388 0.590965 16 6 0 2.119072 1.530148 0.518224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071580 0.000000 3 H 1.046912 1.815677 0.000000 4 C 1.341676 2.110558 2.064203 0.000000 5 H 2.101992 2.450038 3.021017 1.077107 0.000000 6 H 3.296669 4.206848 3.589654 2.112484 2.454304 7 H 2.514209 3.582134 2.272413 2.059496 3.018088 8 C 2.200000 2.549657 2.374774 2.747075 3.295623 9 H 2.554510 2.618348 2.519504 3.479375 4.057503 10 H 2.333837 2.480711 2.903047 2.580073 2.779589 11 C 2.724087 3.458223 2.602571 2.899817 3.633360 12 H 3.278999 4.044049 2.802634 3.634421 4.508256 13 H 4.012527 4.944401 3.975523 3.452995 4.035500 14 H 3.242552 3.932977 3.663517 2.562860 2.766167 15 C 3.169396 4.009875 3.285091 2.722531 3.273662 16 C 2.309945 3.295960 2.523610 1.342314 2.102549 6 7 8 9 10 6 H 0.000000 7 H 1.817240 0.000000 8 C 4.069261 3.307846 0.000000 9 H 4.996819 4.000171 1.073775 0.000000 10 H 3.985650 3.680532 1.044046 1.823794 0.000000 11 C 3.508590 2.613606 1.344921 2.121366 2.056021 12 H 4.089680 2.815750 2.107602 2.466183 3.018056 13 H 2.644671 2.499293 3.305702 4.227197 3.572389 14 H 2.526100 2.893878 2.502225 3.574239 2.236731 15 C 2.589886 2.366144 2.309355 3.303660 2.495208 16 C 1.071582 1.046739 3.209964 4.051401 3.274736 11 12 13 14 15 11 C 0.000000 12 H 1.078356 0.000000 13 H 2.125964 2.475882 0.000000 14 H 2.056531 3.018977 1.816802 0.000000 15 C 1.349553 2.117225 1.079226 1.032706 0.000000 16 C 2.748792 3.302204 2.541565 2.336203 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984800 -1.206668 0.280531 2 1 0 -1.170607 -2.168956 -0.152782 3 1 0 -0.653979 -1.170707 1.273149 4 6 0 -1.411557 -0.077775 -0.305619 5 1 0 -1.836092 -0.106222 -1.295124 6 1 0 -1.463481 2.027669 -0.141315 7 1 0 -0.790533 1.097591 1.267393 8 6 0 1.139247 -1.097215 -0.282000 9 1 0 1.427061 -2.037923 0.148378 10 1 0 0.766448 -1.081649 -1.257095 11 6 0 1.417600 0.077142 0.311480 12 1 0 1.842994 0.101710 1.302079 13 1 0 1.161337 2.180911 0.143521 14 1 0 0.627647 1.150770 -1.254604 15 6 0 0.988588 1.207211 -0.288676 16 6 0 -1.134210 1.098439 0.278683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9061802 3.7639107 2.4618203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4930297491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.592424073 A.U. after 14 cycles Convg = 0.5650D-08 -V/T = 1.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040833008 0.014950452 0.007178195 2 1 -0.001752427 -0.003941854 -0.002746179 3 1 -0.004785273 -0.011405285 -0.019929210 4 6 0.004276606 -0.026747757 0.026048988 5 1 -0.000103559 0.000236477 -0.001217784 6 1 0.002279040 -0.001029278 -0.002563165 7 1 0.007020175 -0.009955445 -0.021008629 8 6 -0.028952930 -0.031441897 -0.009689201 9 1 -0.000826379 0.003965427 0.004149307 10 1 -0.008507986 0.011638477 0.023755507 11 6 -0.001951379 0.026772445 -0.020649968 12 1 0.000994973 -0.000111981 0.002711843 13 1 -0.003431249 0.003747082 0.006100444 14 1 0.005672110 0.012777116 0.033183440 15 6 0.039373331 -0.017450231 -0.027980843 16 6 0.031527954 0.027996253 0.002657255 ------------------------------------------------------------------- Cartesian Forces: Max 0.040833008 RMS 0.017199281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042193978 RMS 0.013314036 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.01680 0.02216 0.02259 0.02284 0.02316 Eigenvalues --- 0.02336 0.02349 0.02366 0.02413 0.02434 Eigenvalues --- 0.03074 0.03383 0.03750 0.04181 0.13524 Eigenvalues --- 0.13702 0.15354 0.15794 0.15894 0.15931 Eigenvalues --- 0.15994 0.16000 0.16000 0.16046 0.19703 Eigenvalues --- 0.20495 0.34384 0.35177 0.35731 0.36534 Eigenvalues --- 0.36535 0.36940 0.36944 0.37163 0.37646 Eigenvalues --- 0.37846 0.43888 0.47208 0.47980 0.56391 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70357501D-02 EMin= 1.67998539D-02 Quartic linear search produced a step of -0.00894. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.06509203 RMS(Int)= 0.00213217 Iteration 2 RMS(Cart)= 0.00174816 RMS(Int)= 0.00115035 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00115034 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115034 Iteration 1 RMS(Cart)= 0.00009939 RMS(Int)= 0.00003074 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00003511 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00003557 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02499 0.00119 0.00001 0.00219 0.00220 2.02719 R2 1.97838 0.01748 0.00020 0.03003 0.03000 2.00838 R3 2.53540 0.04146 0.00036 0.06179 0.06222 2.59762 R4 4.15740 -0.01990 0.00000 0.00000 0.00000 4.15740 R5 4.41031 0.00402 -0.00270 0.13602 0.13242 4.54274 R6 4.48767 0.00104 -0.00255 0.09298 0.09099 4.57866 R7 4.91815 0.01382 -0.00103 0.18776 0.18673 5.10487 R8 2.03544 -0.00124 -0.00001 -0.00221 -0.00222 2.03322 R9 4.87563 0.01010 -0.00148 0.13346 0.13187 5.00751 R10 4.84310 0.01340 -0.00139 0.18807 0.18701 5.03011 R11 2.53661 0.04219 0.00035 0.06200 0.06211 2.59872 R12 2.02500 0.00107 0.00001 0.00196 0.00196 2.02696 R13 4.93900 0.00946 -0.00128 0.12707 0.12620 5.06520 R14 4.47136 0.00284 -0.00241 0.12612 0.12288 4.59425 R15 1.97805 0.01765 0.00020 0.02934 0.02984 2.00789 R16 2.02914 -0.00102 -0.00002 -0.00167 -0.00169 2.02745 R17 1.97296 0.01944 0.00025 0.03193 0.03255 2.00552 R18 2.54153 0.03841 0.00033 0.05742 0.05784 2.59937 R19 2.03780 -0.00276 -0.00002 -0.00516 -0.00518 2.03262 R20 2.55029 0.03434 0.00026 0.05116 0.05122 2.60151 R21 2.03944 -0.00483 -0.00010 -0.00774 -0.00784 2.03160 R22 1.95153 0.02996 0.00040 0.05189 0.05188 2.00341 R23 4.41478 0.00259 -0.00270 0.11236 0.11060 4.52538 R24 4.15740 -0.02133 0.00000 0.00000 0.00000 4.15740 A1 2.05900 -0.00196 -0.00002 -0.01768 -0.01906 2.03993 A2 2.12207 0.00310 0.00000 0.00497 0.00370 2.12577 A3 2.07811 -0.00158 0.00017 -0.00735 -0.00833 2.06978 A4 2.09959 -0.00565 -0.00017 -0.01964 -0.01974 2.07985 A5 2.07304 0.01126 0.00040 0.03724 0.03746 2.11051 A6 2.09957 -0.00518 -0.00017 -0.01830 -0.01832 2.08124 A7 2.07500 -0.00446 -0.00011 -0.02809 -0.03152 2.04347 A8 2.13250 0.00100 -0.00003 -0.00498 -0.00817 2.12433 A9 2.06351 0.00255 0.00022 0.01074 0.00760 2.07111 A10 2.10238 -0.00626 -0.00019 -0.02022 -0.02027 2.08211 A11 2.05911 0.01493 0.00051 0.04757 0.04801 2.10712 A12 2.11162 -0.00817 -0.00025 -0.02719 -0.02746 2.08416 A13 2.12529 0.00238 0.00005 -0.00056 -0.00346 2.12183 A14 2.07292 -0.00028 0.00016 -0.00175 -0.00457 2.06835 A15 2.07126 -0.00297 -0.00011 -0.02087 -0.02410 2.04716 A16 2.12440 0.00209 0.00000 0.00140 0.00062 2.12502 A17 2.06951 0.00088 0.00020 0.00358 0.00252 2.07202 A18 2.06213 -0.00351 -0.00003 -0.02326 -0.02411 2.03803 D1 -0.14504 -0.00223 0.00056 -0.06457 -0.06379 -0.20883 D2 -3.12841 -0.00482 -0.00005 -0.05794 -0.05783 3.09695 D3 -3.04821 0.00022 -0.00036 0.03590 0.03495 -3.01326 D4 0.25161 -0.00236 -0.00097 0.04254 0.04091 0.29252 D5 -3.12683 0.00269 -0.00006 0.02501 0.02486 -3.10197 D6 -0.23813 -0.00032 0.00092 -0.06192 -0.06117 -0.29930 D7 0.17298 0.00015 -0.00068 0.03177 0.03095 0.20394 D8 3.06169 -0.00286 0.00031 -0.05516 -0.05507 3.00661 D9 -0.12394 -0.00250 0.00054 -0.07037 -0.06933 -0.19328 D10 -3.11503 -0.00553 -0.00013 -0.06932 -0.06907 3.09909 D11 -3.09649 0.00419 -0.00020 0.08594 0.08614 -3.01035 D12 0.19561 0.00117 -0.00087 0.08699 0.08641 0.28201 D13 3.12063 0.00637 0.00003 0.08304 0.08269 -3.07987 D14 -0.20057 0.00043 0.00095 -0.06950 -0.06705 -0.26762 D15 0.13038 0.00313 -0.00065 0.08342 0.08230 0.21267 D16 3.09237 -0.00280 0.00027 -0.06912 -0.06745 3.02491 Item Value Threshold Converged? Maximum Force 0.040353 0.000450 NO RMS Force 0.012836 0.000300 NO Maximum Displacement 0.189306 0.001800 NO RMS Displacement 0.064694 0.001200 NO Predicted change in Energy=-1.685491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216506 1.138269 0.615971 2 1 0 -1.089943 0.793356 1.134545 3 1 0 -0.274147 1.184681 -0.444237 4 6 0 1.024086 1.139441 1.207962 5 1 0 1.099276 0.973022 2.268285 6 1 0 3.119196 1.508755 0.946515 7 1 0 2.090473 1.578285 -0.551161 8 6 0 -0.550389 3.311765 0.682603 9 1 0 -1.530040 3.346352 0.246532 10 1 0 -0.494408 3.244805 1.740282 11 6 0 0.565414 3.715808 -0.012960 12 1 0 0.487530 3.904775 -1.068977 13 1 0 2.678356 4.075161 0.071338 14 1 0 1.860192 3.629536 1.638826 15 6 0 1.806336 3.709800 0.583081 16 6 0 2.140084 1.536512 0.509385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072743 0.000000 3 H 1.062787 1.819673 0.000000 4 C 1.374600 2.143428 2.101718 0.000000 5 H 2.118663 2.471908 3.047764 1.075934 0.000000 6 H 3.372451 4.273640 3.681575 2.143416 2.472683 7 H 2.622587 3.684123 2.399539 2.103397 3.049277 8 C 2.200000 2.614910 2.422924 2.733855 3.271926 9 H 2.595667 2.738621 2.593694 3.509753 4.078417 10 H 2.403913 2.594452 3.010771 2.649858 2.824821 11 C 2.765983 3.549324 2.701382 2.887681 3.607210 12 H 3.314856 4.126119 2.892985 3.622074 4.484052 13 H 4.159590 5.108888 4.163889 3.556259 4.116229 14 H 3.400782 4.123289 3.856406 2.661821 2.834127 15 C 3.271963 4.147070 3.429288 2.758467 3.290866 16 C 2.392379 3.372860 2.619484 1.375183 2.120031 6 7 8 9 10 6 H 0.000000 7 H 1.818280 0.000000 8 C 4.097114 3.391354 0.000000 9 H 5.047983 4.107370 1.072880 0.000000 10 H 4.086816 3.835311 1.061274 1.820476 0.000000 11 C 3.509057 2.680387 1.375527 2.143539 2.102123 12 H 4.090083 2.872301 2.120606 2.472446 3.048228 13 H 2.747128 2.639603 3.373605 4.274629 3.679850 14 H 2.561659 3.009436 2.612708 3.675915 2.387980 15 C 2.588490 2.431172 2.392173 3.372946 2.617013 16 C 1.072619 1.062527 3.228029 4.100540 3.372524 11 12 13 14 15 11 C 0.000000 12 H 1.075614 0.000000 13 H 2.144940 2.475695 0.000000 14 H 2.100546 3.048303 1.823457 0.000000 15 C 1.376659 2.122866 1.075076 1.060161 0.000000 16 C 2.738935 3.291023 2.631798 2.394729 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170940 1.111771 0.267411 2 1 0 1.546200 2.021447 -0.159727 3 1 0 0.890615 1.141923 1.292119 4 6 0 1.401931 -0.111430 -0.315638 5 1 0 1.800456 -0.149404 -1.314322 6 1 0 1.160727 -2.234762 -0.149767 7 1 0 0.681850 -1.248502 1.300788 8 6 0 -0.956233 1.270968 -0.270910 9 1 0 -1.166352 2.234724 0.151102 10 1 0 -0.656613 1.244069 -1.288656 11 6 0 -1.407240 0.111081 0.315034 12 1 0 -1.826982 0.150020 1.304602 13 1 0 -1.562139 -2.021539 0.145612 14 1 0 -0.856397 -1.135533 -1.283345 15 6 0 -1.168359 -1.111781 -0.270401 16 6 0 0.957067 -1.271017 0.274769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6385608 3.7428729 2.3876134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7665574219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.608444829 A.U. after 14 cycles Convg = 0.6300D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001915022 0.018775071 0.003077213 2 1 -0.000001074 0.000250436 0.000090421 3 1 -0.002747148 -0.008741636 -0.006963619 4 6 0.003901114 -0.018586464 0.000629610 5 1 0.000038098 0.000260737 -0.000267363 6 1 0.000124160 -0.001147701 -0.000056998 7 1 0.004570053 -0.007229426 -0.007354055 8 6 0.001755339 -0.018949753 -0.005983038 9 1 -0.000023392 0.000945190 0.000483483 10 1 -0.005224672 0.008515501 0.008325951 11 6 -0.003560369 0.018481832 0.001393180 12 1 0.000289429 -0.000265847 0.000223604 13 1 -0.000957544 -0.001510403 0.001156150 14 1 0.003021228 0.010422302 0.009081021 15 6 0.001666725 -0.019455557 -0.007770300 16 6 -0.000936924 0.018235718 0.003934739 ------------------------------------------------------------------- Cartesian Forces: Max 0.019455557 RMS 0.007783403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011709267 RMS 0.003576502 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.60D-02 DEPred=-1.69D-02 R= 9.51D-01 SS= 1.41D+00 RLast= 5.00D-01 DXNew= 8.4853D-01 1.4994D+00 Trust test= 9.51D-01 RLast= 5.00D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01584 0.02219 0.02260 0.02299 0.02320 Eigenvalues --- 0.02390 0.02424 0.02510 0.02531 0.02848 Eigenvalues --- 0.03100 0.03534 0.03759 0.04193 0.13356 Eigenvalues --- 0.13529 0.15415 0.15726 0.15897 0.15921 Eigenvalues --- 0.15988 0.16000 0.16000 0.16106 0.19858 Eigenvalues --- 0.21232 0.33927 0.34961 0.35294 0.36383 Eigenvalues --- 0.36535 0.36552 0.36944 0.36953 0.37164 Eigenvalues --- 0.37684 0.43983 0.47228 0.47980 0.55099 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03162867D-02 EMin= 1.58351579D-02 Quartic linear search produced a step of 0.38919. Iteration 1 RMS(Cart)= 0.04837569 RMS(Int)= 0.01938812 Iteration 2 RMS(Cart)= 0.03009658 RMS(Int)= 0.00183962 Iteration 3 RMS(Cart)= 0.00028215 RMS(Int)= 0.00181874 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00181874 Iteration 1 RMS(Cart)= 0.00011295 RMS(Int)= 0.00002768 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00002990 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00003094 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00003120 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02719 -0.00004 0.00086 -0.00034 0.00051 2.02770 R2 2.00838 0.00517 0.01168 0.01056 0.02286 2.03124 R3 2.59762 0.00346 0.02421 -0.00586 0.01833 2.61595 R4 4.15740 -0.01131 0.00000 0.00000 0.00000 4.15740 R5 4.54274 0.00203 0.05154 0.04915 0.10168 4.64442 R6 4.57866 0.00325 0.03541 0.09727 0.13132 4.70998 R7 5.10487 0.00134 0.07267 0.09095 0.16370 5.26857 R8 2.03322 -0.00030 -0.00086 -0.00063 -0.00149 2.03173 R9 5.00751 0.00581 0.05132 0.26484 0.31651 5.32402 R10 5.03011 0.00181 0.07278 0.11455 0.18796 5.21807 R11 2.59872 0.00380 0.02417 -0.00489 0.01910 2.61782 R12 2.02696 0.00012 0.00076 0.00021 0.00097 2.02793 R13 5.06520 0.00521 0.04911 0.25253 0.30188 5.36708 R14 4.59425 0.00089 0.04783 0.02053 0.07000 4.66425 R15 2.00789 0.00572 0.01161 0.01311 0.02393 2.03181 R16 2.02745 -0.00014 -0.00066 0.00041 -0.00025 2.02720 R17 2.00552 0.00597 0.01267 0.01336 0.02553 2.03105 R18 2.59937 0.00302 0.02251 -0.00586 0.01652 2.61589 R19 2.03262 -0.00029 -0.00202 -0.00008 -0.00210 2.03052 R20 2.60151 0.00187 0.01994 -0.00700 0.01267 2.61418 R21 2.03160 -0.00184 -0.00305 -0.00265 -0.00571 2.02589 R22 2.00341 0.00649 0.02019 0.00975 0.03063 2.03405 R23 4.52538 0.00435 0.04304 0.11857 0.15985 4.68524 R24 4.15740 -0.01171 0.00000 0.00000 0.00000 4.15740 A1 2.03993 -0.00205 -0.00742 -0.01697 -0.02713 2.01280 A2 2.12577 -0.00199 0.00144 -0.01925 -0.02029 2.10548 A3 2.06978 0.00314 -0.00324 0.01101 0.00459 2.07437 A4 2.07985 -0.00062 -0.00768 0.00107 -0.00782 2.07204 A5 2.11051 0.00125 0.01458 -0.01284 0.00024 2.11075 A6 2.08124 -0.00107 -0.00713 -0.00212 -0.01079 2.07045 A7 2.04347 -0.00113 -0.01227 -0.00722 -0.02418 2.01930 A8 2.12433 -0.00093 -0.00318 -0.00988 -0.01726 2.10707 A9 2.07111 0.00121 0.00296 -0.00860 -0.00974 2.06137 A10 2.08211 -0.00087 -0.00789 -0.00012 -0.01004 2.07207 A11 2.10712 0.00142 0.01869 -0.01610 0.00005 2.10718 A12 2.08416 -0.00103 -0.01069 0.00036 -0.01206 2.07210 A13 2.12183 -0.00113 -0.00134 -0.01196 -0.01638 2.10545 A14 2.06835 0.00304 -0.00178 0.00953 0.00354 2.07190 A15 2.04716 -0.00272 -0.00938 -0.01781 -0.03060 2.01655 A16 2.12502 -0.00133 0.00024 -0.01428 -0.01670 2.10832 A17 2.07202 0.00113 0.00098 -0.00765 -0.00899 2.06303 A18 2.03803 -0.00074 -0.00938 -0.00699 -0.01934 2.01868 D1 -0.20883 -0.00108 -0.02483 -0.02078 -0.04493 -0.25377 D2 3.09695 0.00211 -0.02251 0.07709 0.05494 -3.13130 D3 -3.01326 0.00236 0.01360 0.06853 0.08274 -2.93051 D4 0.29252 0.00555 0.01592 0.16640 0.18261 0.47514 D5 -3.10197 -0.00073 0.00968 -0.01917 -0.00980 -3.11177 D6 -0.29930 -0.00406 -0.02381 -0.11907 -0.14055 -0.43984 D7 0.20394 0.00243 0.01205 0.07849 0.08971 0.29364 D8 3.00661 -0.00091 -0.02143 -0.02141 -0.04104 2.96557 D9 -0.19328 -0.00262 -0.02698 -0.08039 -0.10632 -0.29960 D10 3.09909 0.00111 -0.02688 0.04082 0.01469 3.11378 D11 -3.01035 0.00061 0.03353 0.01235 0.04405 -2.96630 D12 0.28201 0.00435 0.03363 0.13356 0.16506 0.44708 D13 -3.07987 -0.00293 0.03218 -0.11068 -0.07893 3.12439 D14 -0.26762 -0.00619 -0.02610 -0.18437 -0.21043 -0.47806 D15 0.21267 0.00080 0.03203 0.01072 0.04191 0.25459 D16 3.02491 -0.00247 -0.02625 -0.06297 -0.08959 2.93532 Item Value Threshold Converged? Maximum Force 0.007964 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.153202 0.001800 NO RMS Displacement 0.069819 0.001200 NO Predicted change in Energy=-7.254539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187069 1.167228 0.611777 2 1 0 -1.059204 0.840149 1.144470 3 1 0 -0.263689 1.134563 -0.459877 4 6 0 1.066126 1.088982 1.194586 5 1 0 1.133406 0.923675 2.254811 6 1 0 3.168290 1.433906 0.960322 7 1 0 2.171246 1.526080 -0.557704 8 6 0 -0.602970 3.326579 0.676826 9 1 0 -1.577338 3.419733 0.237831 10 1 0 -0.575479 3.309981 1.751131 11 6 0 0.521896 3.769355 0.002418 12 1 0 0.453688 3.945886 -1.055287 13 1 0 2.646719 4.008160 0.051999 14 1 0 1.850334 3.696133 1.655528 15 6 0 1.774781 3.679241 0.581945 16 6 0 2.194770 1.520672 0.517214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073015 0.000000 3 H 1.074886 1.814787 0.000000 4 C 1.384301 2.140434 2.123142 0.000000 5 H 2.121918 2.459141 3.060373 1.075143 0.000000 6 H 3.383939 4.272957 3.726265 2.143116 2.465115 7 H 2.656711 3.715334 2.468150 2.117277 3.057817 8 C 2.200000 2.570831 2.492416 2.839155 3.358421 9 H 2.673286 2.782931 2.726622 3.651805 4.200791 10 H 2.457719 2.588841 3.117405 2.817348 2.977993 11 C 2.764962 3.519149 2.788008 2.983597 3.680369 12 H 3.303121 4.095531 2.961871 3.687670 4.533490 13 H 4.051493 4.996363 4.121899 3.510752 4.081243 14 H 3.411127 4.108922 3.937724 2.761284 2.925688 15 C 3.187468 4.050722 3.422884 2.754444 3.286790 16 C 2.409777 3.383032 2.673538 1.385289 2.121826 6 7 8 9 10 6 H 0.000000 7 H 1.818515 0.000000 8 C 4.229064 3.530175 0.000000 9 H 5.194852 4.274422 1.072748 0.000000 10 H 4.261555 4.007184 1.074785 1.818198 0.000000 11 C 3.657226 2.840137 1.384269 2.141131 2.115007 12 H 4.212101 3.008830 2.121387 2.464561 3.056067 13 H 2.779185 2.599718 3.378674 4.268892 3.709052 14 H 2.708873 3.116169 2.667045 3.719570 2.458215 15 C 2.669562 2.468215 2.405634 3.379714 2.650863 16 C 1.073133 1.075189 3.333785 4.232409 3.521145 11 12 13 14 15 11 C 0.000000 12 H 1.074502 0.000000 13 H 2.138775 2.457508 0.000000 14 H 2.121999 3.059659 1.817386 0.000000 15 C 1.383363 2.120594 1.072057 1.076371 0.000000 16 C 2.849579 3.374284 2.570657 2.479320 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774475 1.369282 0.266868 2 1 0 0.846066 2.345626 -0.172437 3 1 0 0.569101 1.353714 1.321836 4 6 0 1.428104 0.289954 -0.302436 5 1 0 1.807262 0.385246 -1.303980 6 1 0 1.859600 -1.805387 -0.174742 7 1 0 1.109554 -1.054455 1.301919 8 6 0 -1.326914 0.974061 -0.250782 9 1 0 -1.861693 1.802774 0.171160 10 1 0 -1.094813 1.053349 -1.297207 11 6 0 -1.435778 -0.291669 0.299015 12 1 0 -1.824976 -0.389959 1.295720 13 1 0 -0.844942 -2.343267 0.171680 14 1 0 -0.552493 -1.344208 -1.318034 15 6 0 -0.772137 -1.366688 -0.264552 16 6 0 1.330139 -0.975511 0.252567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6255297 3.6086159 2.3215833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5874307085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.612770338 A.U. after 15 cycles Convg = 0.3746D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003432527 0.008801751 -0.002855966 2 1 -0.000007939 -0.001630541 0.000322791 3 1 -0.001080329 -0.001746632 0.001965447 4 6 -0.001728339 0.002557767 -0.003587190 5 1 0.000075903 -0.000433216 0.000324646 6 1 0.000152975 0.003877133 0.001196017 7 1 0.002909885 -0.002539312 0.001708866 8 6 0.011110303 -0.009727234 0.005383487 9 1 -0.000573041 -0.003999748 -0.001189761 10 1 -0.003243557 0.002886725 -0.001437184 11 6 0.002553111 -0.004428012 0.002558873 12 1 -0.000229892 0.000664790 -0.000732280 13 1 0.000735415 0.001996222 -0.000284200 14 1 0.001421561 0.002514211 -0.003217334 15 6 0.003970900 -0.008463290 0.004741921 16 6 -0.012634430 0.009669386 -0.004898132 ------------------------------------------------------------------- Cartesian Forces: Max 0.012634430 RMS 0.004318023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015888701 RMS 0.004749119 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.33D-03 DEPred=-7.25D-03 R= 5.96D-01 SS= 1.41D+00 RLast= 7.04D-01 DXNew= 1.4270D+00 2.1121D+00 Trust test= 5.96D-01 RLast= 7.04D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.02255 0.02277 0.02337 0.02394 Eigenvalues --- 0.02485 0.02716 0.02722 0.02947 0.03202 Eigenvalues --- 0.03241 0.03819 0.04193 0.07445 0.13240 Eigenvalues --- 0.13786 0.15483 0.15530 0.15900 0.15950 Eigenvalues --- 0.15988 0.16000 0.16045 0.16739 0.19872 Eigenvalues --- 0.22444 0.33513 0.34558 0.35156 0.36527 Eigenvalues --- 0.36535 0.36943 0.36947 0.37158 0.37527 Eigenvalues --- 0.37705 0.44251 0.47475 0.48106 0.55149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.81816456D-03 EMin= 9.05872271D-03 Quartic linear search produced a step of -0.19976. Iteration 1 RMS(Cart)= 0.08275377 RMS(Int)= 0.00598607 Iteration 2 RMS(Cart)= 0.01040484 RMS(Int)= 0.00154879 Iteration 3 RMS(Cart)= 0.00004530 RMS(Int)= 0.00154827 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00154827 Iteration 1 RMS(Cart)= 0.00064181 RMS(Int)= 0.00013872 Iteration 2 RMS(Cart)= 0.00011953 RMS(Int)= 0.00014886 Iteration 3 RMS(Cart)= 0.00002229 RMS(Int)= 0.00015280 Iteration 4 RMS(Cart)= 0.00000418 RMS(Int)= 0.00015360 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00015376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02770 0.00066 -0.00010 0.00121 0.00111 2.02881 R2 2.03124 -0.00322 -0.00457 0.00762 0.00155 2.03279 R3 2.61595 -0.00010 -0.00366 0.00066 -0.00233 2.61362 R4 4.15740 -0.01589 0.00000 0.00000 0.00000 4.15740 R5 4.64442 0.00808 -0.02031 0.17456 0.15160 4.79602 R6 4.70998 0.00077 -0.02623 0.07149 0.04929 4.75928 R7 5.26857 0.00479 -0.03270 0.25133 0.21660 5.48517 R8 2.03173 0.00039 0.00030 -0.00008 0.00022 2.03194 R9 5.32402 -0.00785 -0.06323 0.08970 0.02491 5.34893 R10 5.21807 0.00562 -0.03755 0.27402 0.23434 5.45241 R11 2.61782 -0.00346 -0.00381 -0.00316 -0.00592 2.61190 R12 2.02793 0.00032 -0.00019 0.00101 0.00082 2.02875 R13 5.36708 -0.00870 -0.06030 0.05817 -0.00382 5.36326 R14 4.66425 0.00841 -0.01398 0.16116 0.14445 4.80870 R15 2.03181 -0.00403 -0.00478 0.00550 0.00256 2.03437 R16 2.02720 0.00066 0.00005 0.00142 0.00147 2.02867 R17 2.03105 -0.00383 -0.00510 0.00621 0.00286 2.03391 R18 2.61589 -0.00159 -0.00330 -0.00159 -0.00389 2.61200 R19 2.03052 0.00084 0.00042 0.00082 0.00124 2.03175 R20 2.61418 0.00138 -0.00253 0.00055 -0.00121 2.61297 R21 2.02589 0.00135 0.00114 -0.00036 0.00078 2.02667 R22 2.03405 -0.00451 -0.00612 0.00611 -0.00143 2.03261 R23 4.68524 0.00068 -0.03193 0.09876 0.07076 4.75599 R24 4.15740 -0.01568 0.00000 0.00000 0.00000 4.15740 A1 2.01280 0.00045 0.00542 -0.01038 -0.00514 2.00766 A2 2.10548 -0.00091 0.00405 -0.01514 -0.01124 2.09424 A3 2.07437 0.00108 -0.00092 0.00745 0.00875 2.08313 A4 2.07204 -0.00360 0.00156 -0.01103 -0.01054 2.06149 A5 2.11075 0.00545 -0.00005 0.00315 0.00405 2.11480 A6 2.07045 -0.00194 0.00216 -0.00796 -0.00610 2.06435 A7 2.01930 -0.00419 0.00483 -0.01964 -0.01430 2.00500 A8 2.10707 -0.00179 0.00345 -0.01004 -0.00614 2.10094 A9 2.06137 0.00705 0.00195 0.02401 0.02548 2.08685 A10 2.07207 -0.00216 0.00201 -0.00792 -0.00615 2.06592 A11 2.10718 0.00581 -0.00001 0.00289 0.00388 2.11105 A12 2.07210 -0.00368 0.00241 -0.01337 -0.01195 2.06015 A13 2.10545 -0.00057 0.00327 -0.00903 -0.00589 2.09956 A14 2.07190 0.00110 -0.00071 0.00772 0.00929 2.08118 A15 2.01655 0.00007 0.00611 -0.01274 -0.00677 2.00978 A16 2.10832 -0.00227 0.00334 -0.01383 -0.01018 2.09814 A17 2.06303 0.00728 0.00180 0.02463 0.02585 2.08888 A18 2.01868 -0.00407 0.00386 -0.01769 -0.01347 2.00522 D1 -0.25377 -0.00166 0.00898 -0.05366 -0.04505 -0.29881 D2 -3.13130 -0.00091 -0.01097 0.01599 0.00545 -3.12585 D3 -2.93051 -0.00327 -0.01653 -0.00742 -0.02575 -2.95626 D4 0.47514 -0.00251 -0.03648 0.06223 0.02475 0.49989 D5 -3.11177 -0.00475 0.00196 -0.09879 -0.09729 3.07412 D6 -0.43984 -0.00351 0.02808 -0.11949 -0.09540 -0.53525 D7 0.29364 -0.00375 -0.01792 -0.02874 -0.04606 0.24758 D8 2.96557 -0.00250 0.00820 -0.04944 -0.04417 2.92140 D9 -0.29960 0.00398 0.02124 0.02984 0.05045 -0.24915 D10 3.11378 0.00469 -0.00293 0.10880 0.10631 -3.06310 D11 -2.96630 0.00254 -0.00880 0.04808 0.04208 -2.92422 D12 0.44708 0.00324 -0.03297 0.12704 0.09793 0.54501 D13 3.12439 0.00120 0.01577 -0.03183 -0.01650 3.10789 D14 -0.47806 0.00268 0.04204 -0.06919 -0.02634 -0.50440 D15 0.25459 0.00168 -0.00837 0.04630 0.03830 0.29289 D16 2.93532 0.00316 0.01790 0.00895 0.02847 2.96379 Item Value Threshold Converged? Maximum Force 0.008698 0.000450 NO RMS Force 0.003530 0.000300 NO Maximum Displacement 0.262744 0.001800 NO RMS Displacement 0.091517 0.001200 NO Predicted change in Energy=-4.761753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248970 1.120539 0.601738 2 1 0 -1.096816 0.759205 1.152388 3 1 0 -0.349541 1.077984 -0.468412 4 6 0 1.012711 1.074882 1.166496 5 1 0 1.086862 0.943458 2.231113 6 1 0 3.080380 1.564499 0.963064 7 1 0 2.145617 1.499863 -0.588192 8 6 0 -0.528974 3.300301 0.702892 9 1 0 -1.489832 3.280694 0.224530 10 1 0 -0.559170 3.348100 1.777706 11 6 0 0.577295 3.783223 0.029498 12 1 0 0.509579 3.915707 -1.035314 13 1 0 2.691614 4.078695 0.054737 14 1 0 1.930287 3.763656 1.669927 15 6 0 1.836136 3.729229 0.598996 16 6 0 2.118331 1.550288 0.486823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073602 0.000000 3 H 1.075707 1.813018 0.000000 4 C 1.383067 2.133063 2.128066 0.000000 5 H 2.114395 2.442549 3.060847 1.075258 0.000000 6 H 3.378199 4.258323 3.748357 2.134565 2.442899 7 H 2.700716 3.753874 2.533405 2.131435 3.062520 8 C 2.200000 2.642284 2.518500 2.746673 3.240539 9 H 2.519583 2.715380 2.575337 3.466356 4.016017 10 H 2.537943 2.717069 3.200377 2.830531 2.949119 11 C 2.846060 3.634311 2.902629 2.969421 3.629191 12 H 3.326906 4.162938 3.018632 3.629242 4.453881 13 H 4.206772 5.155197 4.304250 3.616298 4.140235 14 H 3.588350 4.296269 4.121036 2.885289 2.996633 15 C 3.339602 4.210641 3.598006 2.836485 3.314474 16 C 2.408735 3.377271 2.688111 1.382158 2.115352 6 7 8 9 10 6 H 0.000000 7 H 1.812279 0.000000 8 C 4.013495 3.473027 0.000000 9 H 4.937367 4.128966 1.073528 0.000000 10 H 4.134150 4.040956 1.076300 1.811913 0.000000 11 C 3.472710 2.838117 1.382210 2.136254 2.130050 12 H 4.016305 2.951752 2.116288 2.447058 3.062267 13 H 2.701365 2.713272 3.376120 4.260296 3.750998 14 H 2.580438 3.204719 2.682875 3.744280 2.526202 15 C 2.523241 2.544655 2.405935 3.376903 2.696685 16 C 1.073567 1.076543 3.180795 4.010229 3.473833 11 12 13 14 15 11 C 0.000000 12 H 1.075156 0.000000 13 H 2.135014 2.444596 0.000000 14 H 2.126495 3.059388 1.813203 0.000000 15 C 1.382724 2.113172 1.072467 1.075612 0.000000 16 C 2.751352 3.240400 2.628344 2.516762 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369044 -0.926460 0.244455 2 1 0 -1.898470 -1.734170 -0.224515 3 1 0 -1.221233 -1.033883 1.304531 4 6 0 -1.408593 0.340131 -0.309672 5 1 0 -1.727973 0.436242 -1.331894 6 1 0 -0.711805 2.355452 -0.213059 7 1 0 -0.569060 1.414018 1.328915 8 6 0 0.721504 -1.393121 -0.257378 9 1 0 0.707336 -2.353502 0.222132 10 1 0 0.566589 -1.416375 -1.322217 11 6 0 1.415159 -0.339755 0.308099 12 1 0 1.736173 -0.429548 1.330277 13 1 0 1.883614 1.741183 0.215721 14 1 0 1.209855 1.026516 -1.308419 15 6 0 1.366324 0.924779 -0.249123 16 6 0 -0.721188 1.393438 0.263373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100868 3.6234046 2.3302971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6534517208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.613115847 A.U. after 14 cycles Convg = 0.2575D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004434056 0.011309031 -0.001304484 2 1 -0.001296460 0.002461446 0.000655092 3 1 -0.000142700 0.000424207 0.001785104 4 6 0.001066934 0.006005353 -0.002194243 5 1 0.000207416 -0.001111660 0.000292902 6 1 0.000925728 -0.004148767 -0.000267870 7 1 -0.000495696 0.001907568 0.002541603 8 6 -0.006064834 -0.009484418 0.000177755 9 1 -0.000910053 0.004569057 0.000236294 10 1 0.000274876 -0.001681374 -0.002366895 11 6 -0.000569383 -0.007635274 0.001185357 12 1 -0.000452406 0.001259353 -0.000343279 13 1 0.001471328 -0.001217144 -0.000948200 14 1 0.000481371 -0.000238779 -0.001768289 15 6 -0.004092947 -0.011969071 0.001737230 16 6 0.005162768 0.009550471 0.000581922 ------------------------------------------------------------------- Cartesian Forces: Max 0.011969071 RMS 0.003928639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009523559 RMS 0.003898267 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.46D-04 DEPred=-4.76D-03 R= 7.26D-02 Trust test= 7.26D-02 RLast= 4.59D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01418 0.02257 0.02278 0.02365 0.02441 Eigenvalues --- 0.02485 0.02709 0.02742 0.03057 0.03216 Eigenvalues --- 0.03261 0.03685 0.04181 0.11078 0.13117 Eigenvalues --- 0.13258 0.15281 0.15407 0.15943 0.15950 Eigenvalues --- 0.15990 0.16000 0.16056 0.19851 0.20116 Eigenvalues --- 0.21452 0.32957 0.33916 0.35024 0.36528 Eigenvalues --- 0.36535 0.36777 0.36944 0.36965 0.37163 Eigenvalues --- 0.37687 0.44420 0.47554 0.48321 0.54859 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20888828D-03 EMin= 1.41751168D-02 Quartic linear search produced a step of -0.47170. Iteration 1 RMS(Cart)= 0.05180856 RMS(Int)= 0.00146086 Iteration 2 RMS(Cart)= 0.00139671 RMS(Int)= 0.00079889 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00079888 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079888 Iteration 1 RMS(Cart)= 0.00029437 RMS(Int)= 0.00006121 Iteration 2 RMS(Cart)= 0.00005280 RMS(Int)= 0.00006558 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00006724 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00006757 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00006763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02881 0.00053 -0.00052 0.00185 0.00133 2.03014 R2 2.03279 -0.00143 -0.00073 -0.00597 -0.00587 2.02692 R3 2.61362 -0.00094 0.00110 -0.00187 -0.00107 2.61255 R4 4.15740 -0.00927 0.00000 0.00000 0.00000 4.15740 R5 4.79602 -0.00440 -0.07151 0.04725 -0.02283 4.77318 R6 4.75928 0.00389 -0.02325 0.05771 0.03234 4.79161 R7 5.48517 -0.00952 -0.10217 -0.01052 -0.11177 5.37340 R8 2.03194 0.00044 -0.00010 0.00114 0.00104 2.03298 R9 5.34893 0.00631 -0.01175 0.03205 0.02096 5.36989 R10 5.45241 -0.00870 -0.11054 0.01681 -0.09273 5.35968 R11 2.61190 0.00214 0.00279 -0.00237 -0.00007 2.61183 R12 2.02875 0.00066 -0.00039 0.00153 0.00114 2.02989 R13 5.36326 0.00620 0.00180 0.01589 0.01853 5.38179 R14 4.80870 -0.00436 -0.06814 0.04143 -0.02528 4.78342 R15 2.03437 -0.00209 -0.00121 -0.00668 -0.00882 2.02555 R16 2.02867 0.00063 -0.00070 0.00198 0.00129 2.02996 R17 2.03391 -0.00191 -0.00135 -0.00662 -0.00885 2.02506 R18 2.61200 0.00313 0.00184 0.00077 0.00223 2.61423 R19 2.03175 0.00052 -0.00058 0.00197 0.00139 2.03314 R20 2.61297 -0.00028 0.00057 0.00066 0.00085 2.61382 R21 2.02667 0.00126 -0.00037 0.00356 0.00319 2.02986 R22 2.03261 -0.00127 0.00068 -0.00815 -0.00675 2.02586 R23 4.75599 0.00317 -0.03338 0.05670 0.02136 4.77735 R24 4.15740 -0.00892 0.00000 0.00000 0.00000 4.15740 A1 2.00766 -0.00308 0.00242 -0.00331 -0.00081 2.00685 A2 2.09424 -0.00104 0.00530 -0.00206 0.00331 2.09754 A3 2.08313 0.00399 -0.00413 0.01817 0.01282 2.09594 A4 2.06149 -0.00111 0.00497 -0.00707 -0.00175 2.05974 A5 2.11480 0.00514 -0.00191 0.02257 0.01981 2.13461 A6 2.06435 -0.00351 0.00288 -0.00852 -0.00567 2.05868 A7 2.00500 0.00188 0.00675 -0.00543 0.00144 2.00643 A8 2.10094 -0.00082 0.00289 -0.00568 -0.00267 2.09826 A9 2.08685 -0.00174 -0.01202 0.01848 0.00679 2.09364 A10 2.06592 -0.00402 0.00290 -0.00885 -0.00641 2.05951 A11 2.11105 0.00601 -0.00183 0.02822 0.02517 2.13622 A12 2.06015 -0.00122 0.00564 -0.00577 -0.00026 2.05989 A13 2.09956 -0.00177 0.00278 -0.00521 -0.00218 2.09738 A14 2.08118 0.00408 -0.00438 0.01792 0.01253 2.09371 A15 2.00978 -0.00291 0.00319 -0.00706 -0.00360 2.00619 A16 2.09814 -0.00040 0.00480 -0.00590 -0.00097 2.09718 A17 2.08888 -0.00192 -0.01219 0.01727 0.00536 2.09423 A18 2.00522 0.00186 0.00635 -0.00451 0.00198 2.00720 D1 -0.29881 0.00354 0.02125 0.03817 0.05962 -0.23919 D2 -3.12585 0.00236 -0.00257 0.01479 0.01198 -3.11387 D3 -2.95626 0.00468 0.01214 0.00949 0.02268 -2.93358 D4 0.49989 0.00349 -0.01167 -0.01389 -0.02496 0.47493 D5 3.07412 0.00473 0.04589 0.00325 0.04939 3.12351 D6 -0.53525 0.00410 0.04500 0.01869 0.06564 -0.46961 D7 0.24758 0.00312 0.02173 -0.02044 0.00109 0.24867 D8 2.92140 0.00249 0.02084 -0.00499 0.01734 2.93873 D9 -0.24915 -0.00307 -0.02380 0.02672 0.00312 -0.24602 D10 -3.06310 -0.00543 -0.05015 -0.01891 -0.06930 -3.13240 D11 -2.92422 -0.00192 -0.01985 0.01020 -0.01100 -2.93523 D12 0.54501 -0.00428 -0.04620 -0.03543 -0.08343 0.46158 D13 3.10789 -0.00109 0.00778 0.01485 0.02297 3.13086 D14 -0.50440 -0.00327 0.01242 0.02652 0.03855 -0.46585 D15 0.29289 -0.00293 -0.01807 -0.03004 -0.04835 0.24454 D16 2.96379 -0.00511 -0.01343 -0.01836 -0.03277 2.93102 Item Value Threshold Converged? Maximum Force 0.008151 0.000450 NO RMS Force 0.003480 0.000300 NO Maximum Displacement 0.132912 0.001800 NO RMS Displacement 0.051401 0.001200 NO Predicted change in Energy=-2.416221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220211 1.145609 0.586489 2 1 0 -1.078516 0.827822 1.149033 3 1 0 -0.329802 1.087181 -0.478897 4 6 0 1.038445 1.105622 1.157008 5 1 0 1.106401 0.969650 2.222021 6 1 0 3.127070 1.502718 0.967680 7 1 0 2.198271 1.502507 -0.585837 8 6 0 -0.579124 3.312588 0.710531 9 1 0 -1.539950 3.351028 0.231722 10 1 0 -0.606277 3.337143 1.781522 11 6 0 0.551549 3.740713 0.038182 12 1 0 0.481611 3.887349 -1.025373 13 1 0 2.666824 4.033790 0.048851 14 1 0 1.919730 3.751677 1.672642 15 6 0 1.811610 3.701227 0.607264 16 6 0 2.167878 1.533703 0.485152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074306 0.000000 3 H 1.072600 1.810524 0.000000 4 C 1.382500 2.135126 2.132751 0.000000 5 H 2.113250 2.438294 3.061282 1.075806 0.000000 6 H 3.387790 4.263254 3.770308 2.134452 2.437342 7 H 2.711232 3.768595 2.564192 2.130780 3.059442 8 C 2.200000 2.572108 2.535613 2.772466 3.258060 9 H 2.594503 2.724143 2.663539 3.542051 4.078655 10 H 2.525860 2.630541 3.201291 2.841622 2.955051 11 C 2.762393 3.517959 2.843481 2.903884 3.571526 12 H 3.256960 4.064818 2.966136 3.579226 4.410090 13 H 4.118933 5.051357 4.235657 3.528994 4.067744 14 H 3.542692 4.220495 4.097445 2.836221 2.950084 15 C 3.264952 4.111302 3.549455 2.763543 3.250581 16 C 2.421540 3.387932 2.714255 1.382122 2.112250 6 7 8 9 10 6 H 0.000000 7 H 1.809996 0.000000 8 C 4.132509 3.559618 0.000000 9 H 5.073358 4.249674 1.074208 0.000000 10 H 4.238553 4.103141 1.071617 1.809370 0.000000 11 C 3.536368 2.847922 1.383389 2.136277 2.131352 12 H 4.081321 2.971125 2.113970 2.440212 3.060210 13 H 2.731739 2.651371 3.390300 4.265742 3.768376 14 H 2.648105 3.199544 2.713435 3.769106 2.562109 15 C 2.587233 2.531278 2.424317 3.390668 2.712493 16 C 1.074171 1.071875 3.280434 4.137015 3.553717 11 12 13 14 15 11 C 0.000000 12 H 1.075892 0.000000 13 H 2.135509 2.439377 0.000000 14 H 2.131549 3.060373 1.809540 0.000000 15 C 1.383173 2.114011 1.074157 1.072038 0.000000 16 C 2.771858 3.265706 2.586453 2.528066 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027427 -1.242491 0.254154 2 1 0 -1.259691 -2.172662 -0.230582 3 1 0 -0.877151 -1.309138 1.314082 4 6 0 -1.416695 -0.045061 -0.316755 5 1 0 -1.746042 -0.056989 -1.340838 6 1 0 -1.418786 2.087622 -0.229899 7 1 0 -0.963860 1.253586 1.310721 8 6 0 1.112545 -1.178797 -0.252269 9 1 0 1.424840 -2.089230 0.224708 10 1 0 0.955989 -1.252979 -1.309790 11 6 0 1.415757 0.045034 0.316998 12 1 0 1.755531 0.057021 1.337760 13 1 0 1.273355 2.173822 0.225454 14 1 0 0.869266 1.307662 -1.311073 15 6 0 1.026940 1.244008 -0.252606 16 6 0 -1.113363 1.177522 0.252053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5280675 3.7076374 2.3454463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9208932956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614773584 A.U. after 14 cycles Convg = 0.7103D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657752 0.012350976 0.004184202 2 1 0.000636681 -0.001338435 -0.000007203 3 1 0.000297497 0.000766041 -0.000327624 4 6 0.000141360 -0.004703693 -0.001284797 5 1 -0.000052154 -0.000190622 0.000087718 6 1 -0.000143055 -0.000541598 0.000187101 7 1 -0.000361668 0.000442608 -0.000878605 8 6 0.005768843 -0.011772238 -0.004827901 9 1 0.000303439 0.000213001 -0.000429220 10 1 0.000384161 -0.000217814 0.001048663 11 6 -0.000828803 0.005500982 0.001967567 12 1 0.000001025 -0.000028210 -0.000020825 13 1 -0.000404337 0.000507787 -0.000303475 14 1 -0.000205661 -0.000460005 0.000748413 15 6 -0.000842199 -0.012414410 -0.004179315 16 6 -0.004037377 0.011885633 0.004035302 ------------------------------------------------------------------- Cartesian Forces: Max 0.012414410 RMS 0.004025543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003741839 RMS 0.001727033 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.66D-03 DEPred=-2.42D-03 R= 6.86D-01 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.2000D+00 7.0703D-01 Trust test= 6.86D-01 RLast= 2.36D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.02256 0.02270 0.02307 0.02384 Eigenvalues --- 0.02476 0.02666 0.02689 0.02991 0.03174 Eigenvalues --- 0.03246 0.04172 0.06496 0.11080 0.13374 Eigenvalues --- 0.13815 0.15487 0.15567 0.15901 0.15962 Eigenvalues --- 0.15985 0.16001 0.16172 0.20049 0.20255 Eigenvalues --- 0.22644 0.32855 0.33764 0.35043 0.36515 Eigenvalues --- 0.36535 0.36912 0.36945 0.37149 0.37577 Eigenvalues --- 0.39048 0.44378 0.47708 0.48299 0.54969 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.66947099D-04 EMin= 1.40972191D-02 Quartic linear search produced a step of -0.22343. Iteration 1 RMS(Cart)= 0.02523909 RMS(Int)= 0.00029920 Iteration 2 RMS(Cart)= 0.00032074 RMS(Int)= 0.00008218 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008218 Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 -0.00012 -0.00030 0.00039 0.00009 2.03024 R2 2.02692 0.00198 0.00131 -0.00091 0.00039 2.02731 R3 2.61255 -0.00152 0.00024 -0.00381 -0.00356 2.60898 R4 4.15740 -0.00295 0.00000 0.00000 0.00000 4.15740 R5 4.77318 -0.00184 0.00510 -0.03694 -0.03187 4.74132 R6 4.79161 -0.00322 -0.00723 -0.03427 -0.04144 4.75017 R7 5.37340 -0.00038 0.02497 -0.01338 0.01156 5.38496 R8 2.03298 0.00011 -0.00023 0.00067 0.00043 2.03341 R9 5.36989 -0.00193 -0.00468 0.00581 0.00110 5.37098 R10 5.35968 -0.00053 0.02072 -0.00649 0.01420 5.37388 R11 2.61183 -0.00123 0.00002 -0.00305 -0.00302 2.60881 R12 2.02989 -0.00003 -0.00025 0.00043 0.00017 2.03006 R13 5.38179 -0.00196 -0.00414 -0.00008 -0.00425 5.37754 R14 4.78342 -0.00227 0.00565 -0.04096 -0.03534 4.74809 R15 2.02555 0.00250 0.00197 -0.00113 0.00086 2.02641 R16 2.02996 -0.00007 -0.00029 0.00047 0.00019 2.03015 R17 2.02506 0.00244 0.00198 -0.00105 0.00095 2.02601 R18 2.61423 -0.00318 -0.00050 -0.00409 -0.00457 2.60965 R19 2.03314 0.00002 -0.00031 0.00074 0.00043 2.03357 R20 2.61382 -0.00257 -0.00019 -0.00399 -0.00416 2.60965 R21 2.02986 -0.00001 -0.00071 0.00148 0.00077 2.03063 R22 2.02586 0.00208 0.00151 -0.00118 0.00031 2.02617 R23 4.77735 -0.00250 -0.00477 -0.03074 -0.03547 4.74189 R24 4.15740 -0.00332 0.00000 0.00000 0.00000 4.15740 A1 2.00685 0.00058 0.00018 -0.00205 -0.00208 2.00478 A2 2.09754 -0.00078 -0.00074 -0.00467 -0.00559 2.09196 A3 2.09594 -0.00117 -0.00286 -0.00477 -0.00778 2.08816 A4 2.05974 0.00031 0.00039 0.00067 0.00113 2.06087 A5 2.13461 -0.00140 -0.00443 0.00157 -0.00275 2.13186 A6 2.05868 0.00071 0.00127 0.00024 0.00159 2.06027 A7 2.00643 0.00014 -0.00032 -0.00031 -0.00076 2.00567 A8 2.09826 -0.00101 0.00060 -0.00595 -0.00547 2.09279 A9 2.09364 -0.00021 -0.00152 -0.00318 -0.00481 2.08883 A10 2.05951 0.00099 0.00143 -0.00054 0.00106 2.06057 A11 2.13622 -0.00235 -0.00562 0.00020 -0.00524 2.13099 A12 2.05989 0.00084 0.00006 0.00173 0.00194 2.06183 A13 2.09738 -0.00072 0.00049 -0.00487 -0.00449 2.09289 A14 2.09371 -0.00079 -0.00280 -0.00260 -0.00546 2.08825 A15 2.00619 0.00051 0.00080 -0.00131 -0.00062 2.00556 A16 2.09718 -0.00088 0.00022 -0.00566 -0.00561 2.09157 A17 2.09423 -0.00033 -0.00120 -0.00412 -0.00548 2.08875 A18 2.00720 -0.00003 -0.00044 -0.00158 -0.00221 2.00499 D1 -0.23919 -0.00202 -0.01332 -0.00511 -0.01841 -0.25760 D2 -3.11387 -0.00052 -0.00268 -0.01591 -0.01853 -3.13241 D3 -2.93358 0.00134 -0.00507 0.02475 0.01961 -2.91396 D4 0.47493 0.00284 0.00558 0.01394 0.01949 0.49441 D5 3.12351 -0.00042 -0.01104 0.02029 0.00922 3.13273 D6 -0.46961 -0.00356 -0.01466 -0.00877 -0.02345 -0.49307 D7 0.24867 0.00114 -0.00024 0.00943 0.00916 0.25783 D8 2.93873 -0.00200 -0.00387 -0.01963 -0.02351 2.91522 D9 -0.24602 -0.00112 -0.00070 -0.00792 -0.00860 -0.25462 D10 -3.13240 0.00106 0.01548 -0.01450 0.00101 -3.13139 D11 -2.93523 0.00156 0.00246 0.01594 0.01842 -2.91681 D12 0.46158 0.00374 0.01864 0.00936 0.02803 0.48961 D13 3.13086 -0.00062 -0.00513 0.00774 0.00256 3.13342 D14 -0.46585 -0.00301 -0.00861 -0.01454 -0.02315 -0.48900 D15 0.24454 0.00154 0.01080 0.00148 0.01229 0.25684 D16 2.93102 -0.00085 0.00732 -0.02080 -0.01341 2.91761 Item Value Threshold Converged? Maximum Force 0.003460 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.087047 0.001800 NO RMS Displacement 0.025049 0.001200 NO Predicted change in Energy=-4.759159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221333 1.143739 0.603890 2 1 0 -1.071466 0.793092 1.159373 3 1 0 -0.328268 1.095798 -0.462495 4 6 0 1.038008 1.088728 1.167034 5 1 0 1.111718 0.923587 2.227764 6 1 0 3.122248 1.483050 0.976961 7 1 0 2.187110 1.511265 -0.571547 8 6 0 -0.571808 3.313726 0.695126 9 1 0 -1.533437 3.364928 0.218907 10 1 0 -0.596754 3.335062 1.766742 11 6 0 0.551541 3.761385 0.028221 12 1 0 0.477656 3.928596 -1.032255 13 1 0 2.662032 4.057266 0.038901 14 1 0 1.916496 3.748313 1.658657 15 6 0 1.810730 3.705878 0.592525 16 6 0 2.161034 1.535910 0.500185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074356 0.000000 3 H 1.072804 1.809539 0.000000 4 C 1.380615 2.130104 2.126529 0.000000 5 H 2.112454 2.434087 3.056257 1.076036 0.000000 6 H 3.381398 4.254004 3.758731 2.129712 2.433051 7 H 2.705056 3.759013 2.551790 2.126414 3.055811 8 C 2.200000 2.611279 2.513683 2.786543 3.300910 9 H 2.608354 2.777091 2.658137 3.562634 4.122196 10 H 2.508997 2.656287 3.171101 2.842203 2.991092 11 C 2.789409 3.567131 2.849600 2.945614 3.633853 12 H 3.304692 4.127275 2.999814 3.635343 4.478822 13 H 4.137831 5.084220 4.238346 3.566841 4.124869 14 H 3.530815 4.232084 4.071128 2.843734 2.991760 15 C 3.270163 4.136749 3.535661 2.788662 3.302086 16 C 2.416657 3.381622 2.705009 1.380524 2.111998 6 7 8 9 10 6 H 0.000000 7 H 1.809187 0.000000 8 C 4.132415 3.530574 0.000000 9 H 5.078534 4.231236 1.074307 0.000000 10 H 4.229028 4.067399 1.072119 1.809436 0.000000 11 C 3.563629 2.845672 1.380969 2.130886 2.126685 12 H 4.124502 2.996327 2.112649 2.434671 3.056310 13 H 2.778191 2.660886 3.382485 4.256018 3.758551 14 H 2.655176 3.170398 2.703501 3.757912 2.549292 15 C 2.609374 2.512579 2.416775 3.382202 2.704121 16 C 1.074263 1.072333 3.266046 4.132014 3.527962 11 12 13 14 15 11 C 0.000000 12 H 1.076117 0.000000 13 H 2.131157 2.436273 0.000000 14 H 2.126404 3.056758 1.809664 0.000000 15 C 1.380970 2.113434 1.074564 1.072205 0.000000 16 C 2.786747 3.302587 2.611707 2.509299 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079903 1.201438 0.252264 2 1 0 1.388848 2.117660 -0.216064 3 1 0 0.907608 1.270670 1.308877 4 6 0 1.440907 -0.010040 -0.302798 5 1 0 1.813273 -0.013728 -1.312344 6 1 0 1.355927 -2.136217 -0.214339 7 1 0 0.886348 -1.281031 1.309246 8 6 0 -1.061279 1.215273 -0.252858 9 1 0 -1.354587 2.137036 0.214539 10 1 0 -0.883289 1.280553 -1.308082 11 6 0 -1.441634 0.009775 0.303180 12 1 0 -1.815986 0.013326 1.312079 13 1 0 -1.389079 -2.118842 0.213427 14 1 0 -0.902559 -1.268666 -1.308211 15 6 0 -1.079954 -1.201429 -0.252923 16 6 0 1.060973 -1.215144 0.253281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650809 3.6580099 2.3264846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6797858789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615121683 A.U. after 12 cycles Convg = 0.6761D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002063343 0.010172836 -0.000559943 2 1 -0.000300065 0.000926764 0.000156997 3 1 -0.000126200 0.000413500 -0.000168510 4 6 0.000132359 -0.000292435 0.001240917 5 1 -0.000080066 0.000237188 0.000088839 6 1 0.000087058 0.000890582 0.000131060 7 1 -0.000020547 0.000333871 -0.000506687 8 6 0.001459128 -0.010708461 -0.000120799 9 1 0.000002145 -0.000731565 -0.000118112 10 1 -0.000052881 -0.000095453 0.000619190 11 6 -0.000244939 0.000342950 -0.000847512 12 1 0.000139157 -0.000252095 0.000016913 13 1 0.000117176 -0.000950055 -0.000079487 14 1 0.000154409 -0.000079082 0.000555182 15 6 0.001851600 -0.010530842 -0.000135211 16 6 -0.001054992 0.010322297 -0.000272834 ------------------------------------------------------------------- Cartesian Forces: Max 0.010708461 RMS 0.003076214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010292556 RMS 0.002164367 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.48D-04 DEPred=-4.76D-04 R= 7.31D-01 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.2000D+00 3.1117D-01 Trust test= 7.31D-01 RLast= 1.04D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01397 0.02246 0.02271 0.02293 0.02387 Eigenvalues --- 0.02490 0.02745 0.02769 0.03191 0.03297 Eigenvalues --- 0.03345 0.04184 0.08838 0.11015 0.13295 Eigenvalues --- 0.13753 0.15480 0.15566 0.15919 0.15963 Eigenvalues --- 0.15983 0.16000 0.16691 0.19730 0.20168 Eigenvalues --- 0.22712 0.33057 0.34015 0.35112 0.36491 Eigenvalues --- 0.36536 0.36887 0.36944 0.37142 0.37559 Eigenvalues --- 0.38703 0.44298 0.47701 0.48228 0.55301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12029282D-04 EMin= 1.39693547D-02 Quartic linear search produced a step of -0.21248. Iteration 1 RMS(Cart)= 0.01029716 RMS(Int)= 0.00009204 Iteration 2 RMS(Cart)= 0.00008841 RMS(Int)= 0.00002394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002394 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 0.00002 -0.00002 0.00006 0.00004 2.03028 R2 2.02731 0.00012 -0.00008 0.00101 0.00092 2.02823 R3 2.60898 0.00185 0.00076 0.00133 0.00209 2.61108 R4 4.15740 -0.01024 0.00000 0.00000 0.00000 4.15740 R5 4.74132 0.00127 0.00677 -0.01017 -0.00340 4.73792 R6 4.75017 0.00120 0.00881 -0.01363 -0.00481 4.74536 R7 5.38496 -0.00225 -0.00246 -0.00309 -0.00557 5.37940 R8 2.03341 0.00005 -0.00009 0.00019 0.00010 2.03352 R9 5.37098 -0.00186 -0.00023 0.00178 0.00152 5.37251 R10 5.37388 -0.00222 -0.00302 -0.00189 -0.00493 5.36895 R11 2.60881 0.00199 0.00064 0.00181 0.00246 2.61127 R12 2.03006 0.00009 -0.00004 0.00024 0.00020 2.03027 R13 5.37754 -0.00187 0.00090 0.00090 0.00178 5.37932 R14 4.74809 0.00114 0.00751 -0.01300 -0.00548 4.74260 R15 2.02641 0.00040 -0.00018 0.00191 0.00173 2.02814 R16 2.03015 0.00002 -0.00004 -0.00001 -0.00005 2.03010 R17 2.02601 0.00045 -0.00020 0.00215 0.00195 2.02796 R18 2.60965 0.00152 0.00097 0.00019 0.00118 2.61083 R19 2.03357 -0.00007 -0.00009 -0.00011 -0.00020 2.03336 R20 2.60965 0.00140 0.00088 0.00003 0.00093 2.61058 R21 2.03063 -0.00018 -0.00016 -0.00030 -0.00046 2.03017 R22 2.02617 0.00043 -0.00007 0.00228 0.00221 2.02839 R23 4.74189 0.00137 0.00754 -0.00875 -0.00121 4.74068 R24 4.15740 -0.01029 0.00000 0.00000 0.00000 4.15740 A1 2.00478 -0.00073 0.00044 0.00211 0.00250 2.00728 A2 2.09196 -0.00010 0.00119 0.00307 0.00422 2.09617 A3 2.08816 0.00114 0.00165 0.00134 0.00297 2.09113 A4 2.06087 -0.00051 -0.00024 -0.00002 -0.00029 2.06058 A5 2.13186 0.00065 0.00058 -0.00306 -0.00248 2.12938 A6 2.06027 -0.00046 -0.00034 0.00055 0.00018 2.06045 A7 2.00567 -0.00061 0.00016 0.00199 0.00212 2.00779 A8 2.09279 -0.00015 0.00116 0.00184 0.00297 2.09577 A9 2.08883 0.00098 0.00102 0.00141 0.00242 2.09125 A10 2.06057 -0.00048 -0.00022 0.00027 0.00001 2.06058 A11 2.13099 0.00076 0.00111 -0.00360 -0.00250 2.12849 A12 2.06183 -0.00061 -0.00041 -0.00028 -0.00073 2.06110 A13 2.09289 -0.00018 0.00095 0.00258 0.00348 2.09637 A14 2.08825 0.00114 0.00116 0.00195 0.00307 2.09132 A15 2.00556 -0.00072 0.00013 0.00208 0.00216 2.00772 A16 2.09157 0.00001 0.00119 0.00349 0.00462 2.09619 A17 2.08875 0.00095 0.00116 0.00167 0.00279 2.09154 A18 2.00499 -0.00064 0.00047 0.00227 0.00267 2.00766 D1 -0.25760 0.00024 0.00391 0.00567 0.00958 -0.24801 D2 -3.13241 0.00172 0.00394 0.01655 0.02050 -3.11190 D3 -2.91396 -0.00027 -0.00417 -0.00996 -0.01413 -2.92810 D4 0.49441 0.00121 -0.00414 0.00092 -0.00321 0.49120 D5 3.13273 -0.00162 -0.00196 -0.01823 -0.02020 3.11252 D6 -0.49307 -0.00103 0.00498 -0.00041 0.00457 -0.48850 D7 0.25783 -0.00013 -0.00195 -0.00726 -0.00922 0.24861 D8 2.91522 0.00045 0.00500 0.01056 0.01555 2.93078 D9 -0.25462 -0.00002 0.00183 0.00285 0.00468 -0.24994 D10 -3.13139 0.00151 -0.00021 0.01864 0.01844 -3.11295 D11 -2.91681 -0.00036 -0.00391 -0.00996 -0.01388 -2.93069 D12 0.48961 0.00117 -0.00595 0.00582 -0.00012 0.48949 D13 3.13342 -0.00170 -0.00054 -0.02253 -0.02309 3.11033 D14 -0.48900 -0.00135 0.00492 -0.00654 -0.00163 -0.49063 D15 0.25684 -0.00019 -0.00261 -0.00681 -0.00943 0.24740 D16 2.91761 0.00016 0.00285 0.00918 0.01203 2.92963 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.041096 0.001800 NO RMS Displacement 0.010293 0.001200 NO Predicted change in Energy=-8.352482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219930 1.144561 0.601309 2 1 0 -1.076188 0.812822 1.159038 3 1 0 -0.328901 1.101646 -0.465576 4 6 0 1.039792 1.086844 1.166046 5 1 0 1.111684 0.930153 2.228237 6 1 0 3.124520 1.500101 0.976197 7 1 0 2.189058 1.516520 -0.575096 8 6 0 -0.573416 3.313857 0.697242 9 1 0 -1.534626 3.350385 0.218889 10 1 0 -0.599048 3.330098 1.769963 11 6 0 0.549640 3.763610 0.029963 12 1 0 0.477857 3.922478 -1.031831 13 1 0 2.665717 4.035519 0.038509 14 1 0 1.917342 3.743092 1.662283 15 6 0 1.808787 3.703856 0.595131 16 6 0 2.163220 1.534782 0.497685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074379 0.000000 3 H 1.073294 1.811416 0.000000 4 C 1.381724 2.133662 2.129725 0.000000 5 H 2.113306 2.437979 3.059628 1.076090 0.000000 6 H 3.384124 4.260486 3.763454 2.133756 2.438023 7 H 2.706568 3.763542 2.554258 2.130026 3.059941 8 C 2.200000 2.592531 2.511137 2.789589 3.296294 9 H 2.596215 2.744681 2.641797 3.556453 4.110713 10 H 2.507200 2.633927 3.168061 2.843008 2.982675 11 C 2.788923 3.553207 2.846655 2.948900 3.629984 12 H 3.297101 4.109127 2.988075 3.631426 4.470323 13 H 4.123268 5.063914 4.222493 3.551007 4.105268 14 H 3.527883 4.219119 4.068246 2.841126 2.980271 15 C 3.265841 4.123002 3.530765 2.786762 3.293389 16 C 2.417109 3.384137 2.706685 1.381826 2.113318 6 7 8 9 10 6 H 0.000000 7 H 1.811593 0.000000 8 C 4.128227 3.532779 0.000000 9 H 5.069982 4.226027 1.074281 0.000000 10 H 4.224205 4.069632 1.073151 1.811505 0.000000 11 C 3.556521 2.846613 1.381591 2.133217 2.129558 12 H 4.111558 2.987549 2.113122 2.437556 3.059524 13 H 2.741916 2.636109 3.383299 4.259675 3.762213 14 H 2.637992 3.168172 2.705443 3.762139 2.552328 15 C 2.594783 2.509676 2.416074 3.383032 2.705104 16 C 1.074372 1.073248 3.270185 4.128948 3.531568 11 12 13 14 15 11 C 0.000000 12 H 1.076010 0.000000 13 H 2.133493 2.438265 0.000000 14 H 2.129671 3.059827 1.811690 0.000000 15 C 1.381462 2.113332 1.074318 1.073376 0.000000 16 C 2.791072 3.298630 2.591724 2.508660 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060523 1.215983 0.253858 2 1 0 1.335994 2.139914 -0.220229 3 1 0 0.883117 1.283305 1.310245 4 6 0 1.442285 0.010516 -0.303159 5 1 0 1.805274 0.013316 -1.316175 6 1 0 1.371652 -2.120422 -0.219320 7 1 0 0.901693 -1.270885 1.310155 8 6 0 -1.080188 1.200662 -0.253217 9 1 0 -1.373109 2.119646 0.219800 10 1 0 -0.899431 1.270640 -1.308718 11 6 0 -1.443619 -0.010791 0.302744 12 1 0 -1.808619 -0.014050 1.314950 13 1 0 -1.334980 -2.139858 0.218710 14 1 0 -0.878969 -1.281605 -1.310235 15 6 0 -1.059908 -1.215327 -0.254298 16 6 0 1.080470 -1.201043 0.254209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603592 3.6614542 2.3280254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6687911609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615168844 A.U. after 10 cycles Convg = 0.9699D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001741266 0.011317031 0.000092843 2 1 0.000243070 -0.000335144 -0.000074187 3 1 0.000105767 -0.000138074 0.000301720 4 6 -0.000028471 0.000597306 -0.000221717 5 1 0.000017463 -0.000063100 -0.000060031 6 1 -0.000131184 -0.000277403 -0.000054096 7 1 -0.000023382 -0.000286492 0.000289325 8 6 0.002085938 -0.011362557 -0.000116124 9 1 0.000035472 0.000194448 0.000061469 10 1 -0.000040413 0.000372375 -0.000229965 11 6 0.000169478 -0.000841925 0.000077498 12 1 0.000012678 0.000104892 0.000019583 13 1 -0.000202124 0.000425332 0.000104202 14 1 -0.000106408 0.000282760 -0.000402802 15 6 0.002040682 -0.011307899 -0.000062401 16 6 -0.002437299 0.011318450 0.000274682 ------------------------------------------------------------------- Cartesian Forces: Max 0.011362557 RMS 0.003332922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009617609 RMS 0.001974973 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.72D-05 DEPred=-8.35D-05 R= 5.65D-01 SS= 1.41D+00 RLast= 5.55D-02 DXNew= 1.2000D+00 1.6656D-01 Trust test= 5.65D-01 RLast= 5.55D-02 DXMaxT set to 7.14D-01 Eigenvalues --- 0.01384 0.02248 0.02275 0.02301 0.02394 Eigenvalues --- 0.02481 0.02700 0.02745 0.03145 0.03262 Eigenvalues --- 0.04177 0.05071 0.08941 0.11169 0.13290 Eigenvalues --- 0.13695 0.15435 0.15534 0.15919 0.15961 Eigenvalues --- 0.15980 0.16005 0.16909 0.20111 0.20263 Eigenvalues --- 0.22567 0.33063 0.34033 0.35105 0.36480 Eigenvalues --- 0.36535 0.36877 0.36943 0.37136 0.37542 Eigenvalues --- 0.39465 0.44315 0.47845 0.48350 0.55227 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.67885961D-05. DIIS coeffs: 0.70022 0.29978 Iteration 1 RMS(Cart)= 0.00355510 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03028 -0.00013 -0.00001 -0.00023 -0.00024 2.03004 R2 2.02823 -0.00028 -0.00028 -0.00026 -0.00053 2.02770 R3 2.61108 0.00047 -0.00063 -0.00011 -0.00074 2.61034 R4 4.15740 -0.00962 0.00000 0.00000 0.00000 4.15740 R5 4.73792 0.00113 0.00102 0.00688 0.00790 4.74582 R6 4.74536 0.00088 0.00144 0.00355 0.00499 4.75035 R7 5.37940 -0.00186 0.00167 -0.00190 -0.00022 5.37918 R8 2.03352 -0.00005 -0.00003 -0.00007 -0.00010 2.03341 R9 5.37251 -0.00214 -0.00046 0.00017 -0.00028 5.37222 R10 5.36895 -0.00167 0.00148 0.00177 0.00326 5.37221 R11 2.61127 0.00016 -0.00074 -0.00028 -0.00103 2.61025 R12 2.03027 -0.00013 -0.00006 -0.00016 -0.00022 2.03004 R13 5.37932 -0.00223 -0.00053 -0.00134 -0.00187 5.37745 R14 4.74260 0.00111 0.00164 0.00474 0.00638 4.74898 R15 2.02814 -0.00029 -0.00052 0.00003 -0.00049 2.02765 R16 2.03010 -0.00005 0.00001 -0.00010 -0.00008 2.03002 R17 2.02796 -0.00026 -0.00058 0.00007 -0.00052 2.02744 R18 2.61083 0.00064 -0.00035 -0.00010 -0.00046 2.61037 R19 2.03336 0.00000 0.00006 -0.00010 -0.00004 2.03332 R20 2.61058 0.00072 -0.00028 -0.00010 -0.00039 2.61020 R21 2.03017 -0.00008 0.00014 -0.00030 -0.00016 2.03001 R22 2.02839 -0.00040 -0.00066 -0.00021 -0.00088 2.02751 R23 4.74068 0.00083 0.00036 0.00520 0.00556 4.74624 R24 4.15740 -0.00949 0.00000 0.00000 0.00000 4.15740 A1 2.00728 -0.00041 -0.00075 0.00033 -0.00039 2.00689 A2 2.09617 -0.00070 -0.00126 -0.00012 -0.00136 2.09481 A3 2.09113 0.00066 -0.00089 0.00040 -0.00048 2.09066 A4 2.06058 -0.00077 0.00009 0.00053 0.00062 2.06120 A5 2.12938 0.00138 0.00074 -0.00104 -0.00030 2.12908 A6 2.06045 -0.00074 -0.00005 0.00068 0.00063 2.06108 A7 2.00779 -0.00057 -0.00063 0.00005 -0.00057 2.00721 A8 2.09577 -0.00060 -0.00089 0.00010 -0.00078 2.09498 A9 2.09125 0.00073 -0.00072 -0.00007 -0.00079 2.09046 A10 2.06058 -0.00076 0.00000 0.00070 0.00070 2.06128 A11 2.12849 0.00151 0.00075 -0.00057 0.00018 2.12867 A12 2.06110 -0.00088 0.00022 0.00006 0.00029 2.06139 A13 2.09637 -0.00064 -0.00104 -0.00031 -0.00134 2.09503 A14 2.09132 0.00057 -0.00092 -0.00007 -0.00098 2.09034 A15 2.00772 -0.00040 -0.00065 0.00009 -0.00054 2.00718 A16 2.09619 -0.00071 -0.00138 0.00001 -0.00135 2.09484 A17 2.09154 0.00075 -0.00084 -0.00012 -0.00094 2.09060 A18 2.00766 -0.00051 -0.00080 0.00020 -0.00058 2.00708 D1 -0.24801 -0.00060 -0.00287 -0.00018 -0.00306 -0.25107 D2 -3.11190 0.00011 -0.00615 -0.00098 -0.00714 -3.11904 D3 -2.92810 0.00059 0.00424 -0.00178 0.00246 -2.92564 D4 0.49120 0.00129 0.00096 -0.00258 -0.00162 0.48958 D5 3.11252 -0.00022 0.00606 0.00101 0.00707 3.11959 D6 -0.48850 -0.00151 -0.00137 0.00127 -0.00009 -0.48859 D7 0.24861 0.00048 0.00276 0.00023 0.00299 0.25160 D8 2.93078 -0.00081 -0.00466 0.00050 -0.00417 2.92661 D9 -0.24994 -0.00040 -0.00140 0.00010 -0.00131 -0.25125 D10 -3.11295 0.00027 -0.00553 -0.00071 -0.00624 -3.11919 D11 -2.93069 0.00081 0.00416 -0.00009 0.00407 -2.92662 D12 0.48949 0.00149 0.00004 -0.00089 -0.00086 0.48863 D13 3.11033 0.00000 0.00692 0.00203 0.00895 3.11928 D14 -0.49063 -0.00128 0.00049 0.00134 0.00183 -0.48879 D15 0.24740 0.00065 0.00283 0.00113 0.00396 0.25136 D16 2.92963 -0.00063 -0.00361 0.00044 -0.00317 2.92647 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.013136 0.001800 NO RMS Displacement 0.003557 0.001200 NO Predicted change in Energy=-1.584202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220250 1.144046 0.600277 2 1 0 -1.075027 0.807119 1.156920 3 1 0 -0.327652 1.099334 -0.466409 4 6 0 1.038664 1.088717 1.166100 5 1 0 1.110482 0.931468 2.228159 6 1 0 3.123046 1.495960 0.975186 7 1 0 2.187316 1.513177 -0.575173 8 6 0 -0.572149 3.313503 0.698392 9 1 0 -1.533632 3.353112 0.220930 10 1 0 -0.597171 3.333765 1.770786 11 6 0 0.550731 3.761088 0.029863 12 1 0 0.478723 3.920145 -1.031866 13 1 0 2.664495 4.042470 0.039737 14 1 0 1.916608 3.746693 1.662265 15 6 0 1.809576 3.704567 0.595536 16 6 0 2.161748 1.535161 0.497286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073011 1.810845 0.000000 4 C 1.381334 2.132387 2.128854 0.000000 5 H 2.113300 2.437102 3.058938 1.076036 0.000000 6 H 3.382607 4.258093 3.760695 2.132356 2.437008 7 H 2.704499 3.760525 2.551110 2.128756 3.058860 8 C 2.200000 2.597132 2.513779 2.786242 3.293254 9 H 2.597854 2.751087 2.646948 3.554932 4.109095 10 H 2.511380 2.643695 3.173384 2.842858 2.982667 11 C 2.787238 3.555178 2.846538 2.944603 3.626649 12 H 3.295327 4.110457 2.987801 3.627889 4.467558 13 H 4.127568 5.069479 4.227431 3.554810 4.108829 14 H 3.530970 4.224494 4.071420 2.842851 2.982543 15 C 3.267489 4.126899 3.533088 2.786130 3.293064 16 C 2.416091 3.382585 2.704768 1.381284 2.113180 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 4.127292 3.532391 0.000000 9 H 5.069770 4.226653 1.074238 0.000000 10 H 4.224988 4.070803 1.072877 1.810908 0.000000 11 C 3.555453 2.845625 1.381349 2.132492 2.128638 12 H 4.110642 2.986864 2.113324 2.437333 3.058799 13 H 2.751372 2.646344 3.382467 4.258205 3.759954 14 H 2.644498 3.173012 2.703814 3.759854 2.549778 15 C 2.597553 2.513054 2.415807 3.382438 2.703911 16 C 1.074253 1.072989 3.267588 4.127608 3.531064 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132433 2.437395 0.000000 14 H 2.128512 3.058748 1.810916 0.000000 15 C 1.381257 2.113311 1.074233 1.072912 0.000000 16 C 2.787223 3.295304 2.597826 2.511601 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070351 1.208148 0.253747 2 1 0 1.357608 2.129154 -0.218745 3 1 0 0.896480 1.275810 1.310413 4 6 0 1.440002 0.000102 -0.304880 5 1 0 1.802577 0.000040 -1.317990 6 1 0 1.358495 -2.128938 -0.218330 7 1 0 0.895895 -1.275299 1.310330 8 6 0 -1.070360 1.207821 -0.253557 9 1 0 -1.358578 2.128952 0.218076 10 1 0 -0.893888 1.274916 -1.309692 11 6 0 -1.440827 -0.000194 0.304635 12 1 0 -1.805122 -0.000223 1.317078 13 1 0 -1.358081 -2.129253 0.217859 14 1 0 -0.893740 -1.274861 -1.309825 15 6 0 -1.070061 -1.207985 -0.253615 16 6 0 1.070621 -1.207942 0.253808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618225 3.6638068 2.3300530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7204556137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184999 A.U. after 10 cycles Convg = 0.9322D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001812947 0.011122509 0.000466149 2 1 -0.000004457 -0.000012675 0.000004323 3 1 0.000040359 0.000069289 0.000067426 4 6 0.000002237 -0.000049093 -0.000027298 5 1 -0.000011210 0.000004073 -0.000028481 6 1 0.000006944 0.000018702 -0.000003361 7 1 -0.000026126 0.000006597 0.000059616 8 6 0.001818100 -0.011177085 -0.000533625 9 1 -0.000015490 -0.000003889 0.000004264 10 1 -0.000011258 0.000064677 0.000009730 11 6 -0.000039162 -0.000087202 0.000005773 12 1 0.000003002 0.000002414 0.000005488 13 1 0.000020195 -0.000003648 -0.000002563 14 1 0.000001015 0.000047097 -0.000014333 15 6 0.001850398 -0.011111056 -0.000457913 16 6 -0.001821601 0.011109290 0.000444805 ------------------------------------------------------------------- Cartesian Forces: Max 0.011177085 RMS 0.003258930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009279503 RMS 0.001902242 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.62D-05 DEPred=-1.58D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 2.24D-02 DXNew= 1.2000D+00 6.7126D-02 Trust test= 1.02D+00 RLast= 2.24D-02 DXMaxT set to 7.14D-01 Eigenvalues --- 0.01368 0.02244 0.02277 0.02298 0.02382 Eigenvalues --- 0.02483 0.02689 0.02718 0.03131 0.03270 Eigenvalues --- 0.04172 0.05077 0.08959 0.11081 0.13299 Eigenvalues --- 0.13853 0.15444 0.15559 0.15922 0.15961 Eigenvalues --- 0.15979 0.16011 0.16935 0.20063 0.20238 Eigenvalues --- 0.22707 0.33024 0.33998 0.35075 0.36472 Eigenvalues --- 0.36537 0.36905 0.36944 0.37135 0.37542 Eigenvalues --- 0.39114 0.44383 0.47798 0.48265 0.54590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.72376888D-06. DIIS coeffs: 1.05182 -0.03994 -0.01188 Iteration 1 RMS(Cart)= 0.00046074 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03004 0.00001 -0.00001 0.00004 0.00003 2.03007 R2 2.02770 0.00007 -0.00002 -0.00012 -0.00013 2.02756 R3 2.61034 0.00084 -0.00001 -0.00007 -0.00009 2.61026 R4 4.15740 -0.00927 0.00000 0.00000 0.00000 4.15740 R5 4.74582 0.00071 0.00037 0.00072 0.00109 4.74691 R6 4.75035 0.00065 0.00020 -0.00106 -0.00086 4.74950 R7 5.37918 -0.00188 -0.00008 -0.00151 -0.00159 5.37759 R8 2.03341 -0.00003 0.00000 -0.00008 -0.00008 2.03333 R9 5.37222 -0.00183 0.00000 0.00151 0.00152 5.37374 R10 5.37221 -0.00181 0.00011 0.00124 0.00135 5.37356 R11 2.61025 0.00085 -0.00002 -0.00002 -0.00004 2.61021 R12 2.03004 0.00000 -0.00001 0.00002 0.00001 2.03006 R13 5.37745 -0.00189 -0.00008 -0.00106 -0.00114 5.37632 R14 4.74898 0.00069 0.00027 -0.00014 0.00013 4.74911 R15 2.02765 0.00006 0.00000 -0.00014 -0.00014 2.02751 R16 2.03002 0.00001 0.00000 0.00004 0.00004 2.03005 R17 2.02744 0.00011 0.00000 -0.00002 -0.00003 2.02742 R18 2.61037 0.00085 -0.00001 -0.00003 -0.00004 2.61033 R19 2.03332 -0.00001 0.00000 -0.00001 -0.00002 2.03331 R20 2.61020 0.00092 -0.00001 0.00010 0.00009 2.61029 R21 2.03001 0.00002 -0.00001 0.00006 0.00005 2.03006 R22 2.02751 0.00008 -0.00002 -0.00008 -0.00010 2.02741 R23 4.74624 0.00070 0.00027 0.00070 0.00097 4.74721 R24 4.15740 -0.00928 0.00000 0.00000 0.00000 4.15740 A1 2.00689 -0.00048 0.00001 0.00008 0.00009 2.00698 A2 2.09481 -0.00044 -0.00002 0.00006 0.00004 2.09485 A3 2.09066 0.00063 0.00001 -0.00030 -0.00029 2.09037 A4 2.06120 -0.00072 0.00003 -0.00007 -0.00004 2.06115 A5 2.12908 0.00122 -0.00005 -0.00004 -0.00009 2.12899 A6 2.06108 -0.00070 0.00003 0.00007 0.00011 2.06119 A7 2.00721 -0.00051 0.00000 -0.00002 -0.00003 2.00718 A8 2.09498 -0.00043 -0.00001 0.00010 0.00009 2.09508 A9 2.09046 0.00064 -0.00001 -0.00019 -0.00021 2.09026 A10 2.06128 -0.00071 0.00004 -0.00004 -0.00001 2.06127 A11 2.12867 0.00124 -0.00002 0.00012 0.00010 2.12877 A12 2.06139 -0.00072 0.00001 -0.00005 -0.00004 2.06135 A13 2.09503 -0.00043 -0.00003 0.00018 0.00015 2.09518 A14 2.09034 0.00065 -0.00001 0.00004 0.00003 2.09037 A15 2.00718 -0.00051 0.00000 0.00002 0.00002 2.00720 A16 2.09484 -0.00043 -0.00002 0.00017 0.00016 2.09499 A17 2.09060 0.00065 -0.00002 -0.00017 -0.00018 2.09042 A18 2.00708 -0.00051 0.00000 0.00001 0.00001 2.00709 D1 -0.25107 -0.00039 -0.00004 -0.00044 -0.00049 -0.25156 D2 -3.11904 0.00056 -0.00013 -0.00028 -0.00040 -3.11944 D3 -2.92564 0.00045 -0.00004 -0.00010 -0.00014 -2.92577 D4 0.48958 0.00140 -0.00012 0.00007 -0.00005 0.48953 D5 3.11959 -0.00058 0.00013 -0.00051 -0.00038 3.11921 D6 -0.48859 -0.00142 0.00005 -0.00047 -0.00042 -0.48901 D7 0.25160 0.00037 0.00005 -0.00032 -0.00028 0.25133 D8 2.92661 -0.00047 -0.00003 -0.00028 -0.00031 2.92630 D9 -0.25125 -0.00038 -0.00001 -0.00016 -0.00017 -0.25142 D10 -3.11919 0.00057 -0.00010 -0.00026 -0.00037 -3.11956 D11 -2.92662 0.00047 0.00005 0.00013 0.00018 -2.92644 D12 0.48863 0.00142 -0.00005 0.00003 -0.00002 0.48861 D13 3.11928 -0.00057 0.00019 -0.00042 -0.00023 3.11905 D14 -0.48879 -0.00140 0.00008 0.00017 0.00025 -0.48855 D15 0.25136 0.00037 0.00009 -0.00052 -0.00043 0.25093 D16 2.92647 -0.00045 -0.00002 0.00007 0.00005 2.92651 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.919134D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0008 ! ! R4 R(1,8) 2.2 -DE/DX = -0.0093 ! ! R5 R(1,10) 2.5114 -DE/DX = 0.0007 ! ! R6 R(3,8) 2.5138 -DE/DX = 0.0006 ! ! R7 R(3,11) 2.8465 -DE/DX = -0.0019 ! ! R8 R(4,5) 1.076 -DE/DX = 0.0 ! ! R9 R(4,10) 2.8429 -DE/DX = -0.0018 ! ! R10 R(4,14) 2.8429 -DE/DX = -0.0018 ! ! R11 R(4,16) 1.3813 -DE/DX = 0.0008 ! ! R12 R(6,16) 1.0743 -DE/DX = 0.0 ! ! R13 R(7,11) 2.8456 -DE/DX = -0.0019 ! ! R14 R(7,15) 2.5131 -DE/DX = 0.0007 ! ! R15 R(7,16) 1.073 -DE/DX = 0.0001 ! ! R16 R(8,9) 1.0742 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0729 -DE/DX = 0.0001 ! ! R18 R(8,11) 1.3813 -DE/DX = 0.0009 ! ! R19 R(11,12) 1.076 -DE/DX = 0.0 ! ! R20 R(11,15) 1.3813 -DE/DX = 0.0009 ! ! R21 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0729 -DE/DX = 0.0001 ! ! R23 R(14,16) 2.5116 -DE/DX = 0.0007 ! ! R24 R(15,16) 2.2 -DE/DX = -0.0093 ! ! A1 A(2,1,3) 114.9862 -DE/DX = -0.0005 ! ! A2 A(2,1,4) 120.0239 -DE/DX = -0.0004 ! ! A3 A(3,1,4) 119.7859 -DE/DX = 0.0006 ! ! A4 A(1,4,5) 118.0981 -DE/DX = -0.0007 ! ! A5 A(1,4,16) 121.9873 -DE/DX = 0.0012 ! ! A6 A(5,4,16) 118.0911 -DE/DX = -0.0007 ! ! A7 A(9,8,10) 115.0048 -DE/DX = -0.0005 ! ! A8 A(9,8,11) 120.0337 -DE/DX = -0.0004 ! ! A9 A(10,8,11) 119.7746 -DE/DX = 0.0006 ! ! A10 A(8,11,12) 118.1026 -DE/DX = -0.0007 ! ! A11 A(8,11,15) 121.9638 -DE/DX = 0.0012 ! ! A12 A(12,11,15) 118.1089 -DE/DX = -0.0007 ! ! A13 A(11,15,13) 120.0363 -DE/DX = -0.0004 ! ! A14 A(11,15,14) 119.7678 -DE/DX = 0.0007 ! ! A15 A(13,15,14) 115.0031 -DE/DX = -0.0005 ! ! A16 A(4,16,6) 120.0253 -DE/DX = -0.0004 ! ! A17 A(4,16,7) 119.7826 -DE/DX = 0.0006 ! ! A18 A(6,16,7) 114.9974 -DE/DX = -0.0005 ! ! D1 D(2,1,4,5) -14.3855 -DE/DX = -0.0004 ! ! D2 D(2,1,4,16) -178.7078 -DE/DX = 0.0006 ! ! D3 D(3,1,4,5) -167.6267 -DE/DX = 0.0005 ! ! D4 D(3,1,4,16) 28.0509 -DE/DX = 0.0014 ! ! D5 D(1,4,16,6) 178.7393 -DE/DX = -0.0006 ! ! D6 D(1,4,16,7) -27.9943 -DE/DX = -0.0014 ! ! D7 D(5,4,16,6) 14.4159 -DE/DX = 0.0004 ! ! D8 D(5,4,16,7) 167.6823 -DE/DX = -0.0005 ! ! D9 D(9,8,11,12) -14.3954 -DE/DX = -0.0004 ! ! D10 D(9,8,11,15) -178.7163 -DE/DX = 0.0006 ! ! D11 D(10,8,11,12) -167.6827 -DE/DX = 0.0005 ! ! D12 D(10,8,11,15) 27.9965 -DE/DX = 0.0014 ! ! D13 D(8,11,15,13) 178.7216 -DE/DX = -0.0006 ! ! D14 D(8,11,15,14) -28.0059 -DE/DX = -0.0014 ! ! D15 D(12,11,15,13) 14.4018 -DE/DX = 0.0004 ! ! D16 D(12,11,15,14) 167.6743 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220250 1.144046 0.600277 2 1 0 -1.075027 0.807119 1.156920 3 1 0 -0.327652 1.099334 -0.466409 4 6 0 1.038664 1.088717 1.166100 5 1 0 1.110482 0.931468 2.228159 6 1 0 3.123046 1.495960 0.975186 7 1 0 2.187316 1.513177 -0.575173 8 6 0 -0.572149 3.313503 0.698392 9 1 0 -1.533632 3.353112 0.220930 10 1 0 -0.597171 3.333765 1.770786 11 6 0 0.550731 3.761088 0.029863 12 1 0 0.478723 3.920145 -1.031866 13 1 0 2.664495 4.042470 0.039737 14 1 0 1.916608 3.746693 1.662265 15 6 0 1.809576 3.704567 0.595536 16 6 0 2.161748 1.535161 0.497286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073011 1.810845 0.000000 4 C 1.381334 2.132387 2.128854 0.000000 5 H 2.113300 2.437102 3.058938 1.076036 0.000000 6 H 3.382607 4.258093 3.760695 2.132356 2.437008 7 H 2.704499 3.760525 2.551110 2.128756 3.058860 8 C 2.200000 2.597132 2.513779 2.786242 3.293254 9 H 2.597854 2.751087 2.646948 3.554932 4.109095 10 H 2.511380 2.643695 3.173384 2.842858 2.982667 11 C 2.787238 3.555178 2.846538 2.944603 3.626649 12 H 3.295327 4.110457 2.987801 3.627889 4.467558 13 H 4.127568 5.069479 4.227431 3.554810 4.108829 14 H 3.530970 4.224494 4.071420 2.842851 2.982543 15 C 3.267489 4.126899 3.533088 2.786130 3.293064 16 C 2.416091 3.382585 2.704768 1.381284 2.113180 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 4.127292 3.532391 0.000000 9 H 5.069770 4.226653 1.074238 0.000000 10 H 4.224988 4.070803 1.072877 1.810908 0.000000 11 C 3.555453 2.845625 1.381349 2.132492 2.128638 12 H 4.110642 2.986864 2.113324 2.437333 3.058799 13 H 2.751372 2.646344 3.382467 4.258205 3.759954 14 H 2.644498 3.173012 2.703814 3.759854 2.549778 15 C 2.597553 2.513054 2.415807 3.382438 2.703911 16 C 1.074253 1.072989 3.267588 4.127608 3.531064 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132433 2.437395 0.000000 14 H 2.128512 3.058748 1.810916 0.000000 15 C 1.381257 2.113311 1.074233 1.072912 0.000000 16 C 2.787223 3.295304 2.597826 2.511601 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070351 1.208148 0.253747 2 1 0 1.357608 2.129154 -0.218745 3 1 0 0.896480 1.275810 1.310413 4 6 0 1.440002 0.000102 -0.304880 5 1 0 1.802577 0.000040 -1.317990 6 1 0 1.358495 -2.128938 -0.218330 7 1 0 0.895895 -1.275299 1.310330 8 6 0 -1.070360 1.207821 -0.253557 9 1 0 -1.358578 2.128952 0.218076 10 1 0 -0.893888 1.274916 -1.309692 11 6 0 -1.440827 -0.000194 0.304635 12 1 0 -1.805122 -0.000223 1.317078 13 1 0 -1.358081 -2.129253 0.217859 14 1 0 -0.893740 -1.274861 -1.309825 15 6 0 -1.070061 -1.207985 -0.253615 16 6 0 1.070621 -1.207942 0.253808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618225 3.6638068 2.3300530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15292 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52959 -0.51244 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47971 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16893 0.28178 0.28801 0.31312 Alpha virt. eigenvalues -- 0.31971 0.32724 0.32983 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38740 0.38750 0.41749 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87531 0.88084 0.88583 Alpha virt. eigenvalues -- 0.93206 0.98205 0.99652 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07217 1.08351 1.11642 1.13245 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30018 1.30330 1.31629 1.33879 Alpha virt. eigenvalues -- 1.34740 1.38109 1.40392 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46199 1.51038 1.60786 1.64800 1.65627 Alpha virt. eigenvalues -- 1.75804 1.86359 1.97253 2.23369 2.26211 Alpha virt. eigenvalues -- 2.66225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304140 0.389693 0.397078 0.441283 -0.040904 0.003065 2 H 0.389693 0.471040 -0.023637 -0.046140 -0.002142 -0.000058 3 H 0.397078 -0.023637 0.469677 -0.051613 0.002194 -0.000016 4 C 0.441283 -0.046140 -0.051613 5.272828 0.405899 -0.046137 5 H -0.040904 -0.002142 0.002194 0.405899 0.464248 -0.002140 6 H 0.003065 -0.000058 -0.000016 -0.046137 -0.002140 0.470994 7 H 0.000588 -0.000016 0.001809 -0.051628 0.002195 -0.023620 8 C 0.096427 -0.006591 -0.011803 -0.036344 0.000135 0.000124 9 H -0.006562 -0.000047 -0.000245 0.000513 -0.000007 0.000000 10 H -0.011909 -0.000247 0.000523 -0.003764 0.000267 -0.000005 11 C -0.036223 0.000513 -0.003723 -0.038455 0.000026 0.000512 12 H 0.000132 -0.000007 0.000263 0.000025 0.000003 -0.000007 13 H 0.000123 0.000000 -0.000005 0.000513 -0.000007 -0.000047 14 H 0.000323 -0.000005 0.000002 -0.003767 0.000268 -0.000247 15 C -0.016860 0.000124 0.000321 -0.036352 0.000130 -0.006582 16 C -0.105985 0.003066 0.000581 0.441301 -0.040927 0.389706 7 8 9 10 11 12 1 C 0.000588 0.096427 -0.006562 -0.011909 -0.036223 0.000132 2 H -0.000016 -0.006591 -0.000047 -0.000247 0.000513 -0.000007 3 H 0.001809 -0.011803 -0.000245 0.000523 -0.003723 0.000263 4 C -0.051628 -0.036344 0.000513 -0.003764 -0.038455 0.000025 5 H 0.002195 0.000135 -0.000007 0.000267 0.000026 0.000003 6 H -0.023620 0.000124 0.000000 -0.000005 0.000512 -0.000007 7 H 0.469660 0.000323 -0.000005 0.000002 -0.003729 0.000264 8 C 0.000323 5.304074 0.389713 0.397119 0.441273 -0.040888 9 H -0.000005 0.389713 0.470918 -0.023615 -0.046103 -0.002138 10 H 0.000002 0.397119 -0.023615 0.469696 -0.051655 0.002194 11 C -0.003729 0.441273 -0.046103 -0.051655 5.272671 0.405896 12 H 0.000264 -0.040888 -0.002138 0.002194 0.405896 0.464169 13 H -0.000245 0.003066 -0.000058 -0.000016 -0.046108 -0.002139 14 H 0.000524 0.000589 -0.000016 0.001812 -0.051674 0.002194 15 C -0.011832 -0.106036 0.003065 0.000593 0.441303 -0.040885 16 C 0.397085 -0.016848 0.000123 0.000323 -0.036228 0.000132 13 14 15 16 1 C 0.000123 0.000323 -0.016860 -0.105985 2 H 0.000000 -0.000005 0.000124 0.003066 3 H -0.000005 0.000002 0.000321 0.000581 4 C 0.000513 -0.003767 -0.036352 0.441301 5 H -0.000007 0.000268 0.000130 -0.040927 6 H -0.000047 -0.000247 -0.006582 0.389706 7 H -0.000245 0.000524 -0.011832 0.397085 8 C 0.003066 0.000589 -0.106036 -0.016848 9 H -0.000058 -0.000016 0.003065 0.000123 10 H -0.000016 0.001812 0.000593 0.000323 11 C -0.046108 -0.051674 0.441303 -0.036228 12 H -0.002139 0.002194 -0.040885 0.000132 13 H 0.470921 -0.023615 0.389721 -0.006563 14 H -0.023615 0.469719 0.397130 -0.011899 15 C 0.389721 0.397130 5.304172 0.096348 16 C -0.006563 -0.011899 0.096348 5.304188 Mulliken atomic charges: 1 1 C -0.414408 2 H 0.214456 3 H 0.218593 4 C -0.248162 5 H 0.210765 6 H 0.214460 7 H 0.218626 8 C -0.414331 9 H 0.214464 10 H 0.218682 11 C -0.248295 12 H 0.210792 13 H 0.214460 14 H 0.218662 15 C -0.414361 16 C -0.414404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018641 4 C -0.037398 8 C 0.018815 11 C -0.037503 15 C 0.018762 16 C 0.018682 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0002 Z= -0.0003 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9757 YY= -35.6220 ZZ= -36.6090 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2401 YY= 3.1136 ZZ= 2.1265 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0123 YYY= -0.0002 ZZZ= 0.0017 XYY= 0.0001 XXY= -0.0013 XXZ= 0.0186 XZZ= 0.0108 YZZ= 0.0015 YYZ= 0.0008 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9091 YYYY= -307.7720 ZZZZ= -87.0858 XXXY= -0.0132 XXXZ= -13.5820 YYYX= -0.0071 YYYZ= -0.0020 ZZZX= -2.5999 ZZZY= 0.0010 XXYY= -116.4151 XXZZ= -78.7535 YYZZ= -68.7568 XXYZ= 0.0034 YYXZ= -4.1317 ZZXY= 0.0025 N-N= 2.277204556137D+02 E-N=-9.937135818126D+02 KE= 2.311157232576D+02 1|1|UNPC-CH-LAPTOP-09|FOpt|RHF|3-21G|C6H10|NM607|10-Dec-2009|0||# opt= modredundant hf/3-21g geom=connectivity||chair optimization RCE||0,1|C ,-0.2202500949,1.1440463958,0.6002767515|H,-1.0750274437,0.8071186087, 1.1569203764|H,-0.3276521062,1.0993340366,-0.4664090641|C,1.0386642262 ,1.0887165447,1.166100455|H,1.1104820092,0.9314677744,2.2281587158|H,3 .1230462662,1.4959597962,0.9751857739|H,2.1873160799,1.5131767997,-0.5 751732189|C,-0.5721486601,3.3135026272,0.6983922248|H,-1.533631549,3.3 531119115,0.2209300801|H,-0.5971706297,3.3337651355,1.7707864092|C,0.5 507313459,3.7610883956,0.0298625323|H,0.4787227368,3.9201450595,-1.031 8660109|H,2.6644947498,4.0424698439,0.0397373407|H,1.9166076858,3.7466 925538,1.6622649747|C,1.8095758207,3.7045669939,0.5955362822|C,2.16174 83228,1.5351613629,0.4972855372||Version=IA32W-G09RevA.02|State=1-A|HF =-231.615185|RMSD=9.322e-009|RMSF=3.259e-003|Dipole=0.0000032,-0.00039 64,0.0001932|Quadrupole=2.1468629,-4.0582531,1.9113902,1.0325134,0.033 8335,-0.3120681|PG=C01 [X(C6H10)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 20:15:29 2009.